Oc1ccc(C=Cc2cc(O)cc(O)c2)cc1

1. Physicochemical Property
Property Value Comment
Molecular Weight 228.08 Contain hydrogen atoms. Optimal:100~600
Volume 241.503 Van der Waals volume
Density 0.944 Density = MW / Volume
nHA 3 Number of hydrogen bond acceptors. Optimal:0~12
nHD 3 Number of hydrogen bond donors. Optimal:0~7
nRot 2 Number of rotatable bonds. Optimal:0~11
nRing 2 Number of rings. Optimal:0~6
MaxRing 6 Number of atoms in the biggest ring. Optimal:0~18
nHet 3 Number of heteroatoms. Optimal:1~15
fChar 0 Formal charge. Optimal:-4 ~4
nRig 13 Number of rigid bonds. Optimal:0~30

0
Flexibility 0.154 Flexibility = nRot /nRig
Stereo Centers
TPSA
logS
0
60.69
-2.273
Optimal: ≤ 2

2.
Topological Polar Surface Area. Optimal:0~140
Log of the aqueous solubility. Optimal: -4~0.5 log mol/L
b
logP 2.994 Log of the octanol/water partition coefficient. Optimal: 0~3
logD 3.363 logP at physiological pH 7.4. Optimal: 1~3
la
2. Medicinal Chemistry
ET

Property Value Decision Comment

■ A measure of drug-likeness based on the concept
of desirability;
QED 0.692 ●
■ Attractive: > 0.67; unattractive: 0.49~0.67; too
complex: < 0.34
M

■ Synthetic accessibility score is designed to

estimate ease of synthesis of drug-like molecules.
SAscore 2.112 ●
■ SAscore ≥ 6, difficult to synthesize; SAscore <6,
easy to synthesize
D

■ The number of sp3 hybridized carbons / total

carbon count, correlating with melting point and
Fsp3 0.0 ●
solubility.
A

■ Fsp3 ≥0.42 is considered a suitable value.

■ MCE-18 stands for medicinal chemistry evolution.
MCE-18 11.0 ●
■ MCE-18≥45 is considered a suitable value.

Page 1
 ■ Natural product-likeness score.
■ This score is typically in the range from −5 to 5.
NPscore 0.754 -
The higher the score is, the higher the probability is
that the molecule is a NP.
■ MW ≤ 500; logP ≤ 5; Hacc ≤ 10; Hdon ≤ 5
Lipinski ■ If two properties are out of range, a poor
Accepted ●
Rule absorption or permeability is possible, one is
acceptable.
logP > 3; TPSA < 75
Pfizer Rule Accepted ● Compounds with a high log P (>3) and low TPSA
(<75) are likely to be toxic.
■ MW ≤ 400; logP ≤ 4
GSK Rule Accepted ● ■ Compounds satisfying the GSK rule may have a
more favorable ADMET profile
■ 200 ≤ MW ≤ 50; -2 ≤ logD ≤ 5
Golden
Accepted ● ■ Compounds satisfying the Golden Triangle rule
Triangle
may have a more favorable ADMET profile.
Pan Assay Interference Compounds, frequent hitters,
PAINS 0 alerts -
Alpha-screen artifacts and reactive compound.
ALARM

0
1 alerts - Thiol reactive compounds.
NMR
BMS
Chelator
Rule
0 alerts

0 alerts
-

- Chelating compounds.
2.
Undesirable, reactive compounds.
b
3. Absorption
la
Property Value Decision Comment
Caco-2
-4.916 ● Optimal: higher than -5.15 Log unit
Permeability
ET

■ low permeability: < 2 × 10−6 cm/s

MDCK
1.4e-05 ● ■ medium permeability: 2–20 × 10−6 cm/s
Permeability
■ high passive permeability: > 20 × 10−6 cm/s
■ Category 1: Inhibitor; Category 0: Non-inhibitor;
Pgp-inhibitor 0.455 ● ■ The output value is the probability of being
M

Pgp-inhibitor
■ Category 1: substrate; Category 0: Non-substrate;
Pgp-substrate 0.102 ● ■ The output value is the probability of being
Pgp-substrate
D

■ Human Intestinal Absorption

■ Category 1: HIA+( HIA < 30%); Category 0: HIA-(
HIA 0.012 ●
HIA < 30%); The output value is the probability of
A

being HIA+
■ 20% Bioavailability
■ Category 1: F20%+ (bioavailability < 20%);
F20% 0.264 ●
Category 0: F20%- (bioavailability ≥ 20%); The output
value is the probability of being F20%+

Page 2
 ■ 30% Bioavailability
■ Category 1: F30%+ (bioavailability < 30%);
F30% 0.055 ●
Category 0: F30%- (bioavailability ≥ 30%); The output
value is the probability of being F30%+

4. Distribution
Property Value Decision Comment
■ Plasma Protein Binding
PPB 97.26% ● ■ Optimal: < 90%. Drugs with high protein-bound
may have a low therapeutic index.
■ Volume Distribution
VD 0.822 ●
■ Optimal: 0.04-20L/kg
■ Blood-Brain Barrier Penetration
BBB
0.032 ● ■ Category 1: BBB+; Category 0: BBB-; The output
Penetration
value is the probability of being BBB+
■ The fraction unbound in plasms
Fu 2.620% ●
■ Low: <5%; Middle: 5~20%; High: > 20%

5. Metabolism

0
Property Value Comment

CYP1A2 inhibitor

CYP1A2
substrate
0.976

0.11
2.
■ Category 1: Inhibitor; Category 0: Non-inhibitor;
■ The output value is the probability of being inhibitor.
■ Category 1: Substrate; Category 0: Non-substrate;
■ The output value is the probability of being substrate.
b
CYP2C19 ■ Category 1: Inhibitor; Category 0: Non-inhibitor;
0.229
■ The output value is the probability of being inhibitor.
la
inhibitor
CYP2C19 ■ Category 1: Substrate; Category 0: Non-substrate;
0.056
substrate ■ The output value is the probability of being substrate.
ET

■ Category 1: Inhibitor; Category 0: Non-inhibitor;

CYP2C9 inhibitor 0.356
■ The output value is the probability of being inhibitor.
CYP2C9 ■ Category 1: Substrate; Category 0: Non-substrate;
0.957
substrate ■ The output value is the probability of being substrate.
■ Category 1: Inhibitor; Category 0: Non-inhibitor;
M

CYP2D6 inhibitor 0.629

■ The output value is the probability of being inhibitor.
CYP2D6 ■ Category 1: Substrate; Category 0: Non-substrate;
0.915
substrate ■ The output value is the probability of being substrate.
D

■ Category 1: Inhibitor; Category 0: Non-inhibitor;

CYP3A4 inhibitor 0.943
■ The output value is the probability of being inhibitor.
CYP3A4 ■ Category 1: Substrate; Category 0: Non-substrate;
A

0.163
substrate ■ The output value is the probability of being substrate.

Page 3
 6. Excretion
Property Value Decision Comment
■ Clearance
CL 15.661 ● ■ High: >15 mL/min/kg; moderate: 5-15 mL/min/kg;
low: <5 mL/min/kg
■ Category 1: long half-life ; Category 0: short
half-life;
T1/2 0.924 - ■ long half-life: >3h; short half-life: <3h
■ The output value is the probability of having long
half-life.

7. Toxicity
Property Value Decision Comment
hERG ■ Category 1: active; Category 0: inactive;
0.109 ●
Blockers ■ The output value is the probability of being active.
■ Human Hepatotoxicity
■ Category 1: H-HT positive(+); Category 0: H-HT
H-HT 0.374 ●
negative(-);

0
■ The output value is the probability of being toxic.
■ Drug Induced Liver Injury.
DILI

AMES
0.032 ●

2.
■ Category 1: drugs with a high risk of DILI; Category
0: drugs with no risk of DILI. The output value is the
probability of being toxic.
■ Category 1: Ames positive(+); Category 0: Ames
b
0.076 ● negative(-);
Toxicity
■ The output value is the probability of being toxic.
la
Rat Oral ■ Category 0: low-toxicity; Category 1: high-toxicity;
Acute 0.451 ● ■ The output value is the probability of being highly
Toxicity toxic.
ET

■ Maximum Recommended Daily Dose

■ Category 1: FDAMDD (+); Category 0: FDAMDD
FDAMDD 0.549 ● (-)
■ The output value is the probability of being
positive.
M

■ Category 1: Sensitizer; Category 0: Non-sensitizer;

Skin Sensiti
0.959 ● ■ The output value is the probability of being
zation
sensitizer.
■ Category 1: carcinogens; Category 0:
D

Carcinogen
0.287 ● non-carcinogens;
city
■ The output value is the probability of being toxic.
■ Category 1: corrosives ; Category 0: noncorrosives
A

Eye
0.047 ● ■ The output value is the probability of being
Corrosion
corrosives.
Eye ■ Category 1: irritants ; Category 0: nonirritants
0.97 ●
Irritation ■ The output value is the probability of being irritants.

Page 4
 ■ Category 1: respiratory toxicants; Category 0:
Respiratory
0.405 ● respiratory nontoxicants
Toxicity
■ The output value is the probability of being toxic.

8. Environmental toxicity
Property Value Comment
■ Bioconcentration factors are used for considering secondary
Bioconcentration poisoning potential and assessing risks to human health via the
0.885
Factors food chain.
■ The unit is −log10[(mg/L)/(1000*MW)]
■ Tetrahymena pyriformis 50 percent growth inhibition
IGC50 3.993 concentration
■ The unit is −log10[(mg/L)/(1000*MW)]
■ 96-hour fathead minnow 50 percent lethal concentration
LC50FM 4.334
■ The unit is −log10[(mg/L)/(1000*MW)]
■ 48-hour daphnia magna 50 percent lethal concentration
LC50DM 4.883
■ The unit is −log10[(mg/L)/(1000*MW)]

9. Tox21 pathway

0
Property Value Decision Comment

NR-AR 0.868 ●
■ Androgen receptor

2.
■ Category 1: actives ; Category 0: inactives;
■ The output value is the probability of being active.
■ Androgen receptor ligand-binding domain
b
NR-AR-LBD 0.545 ● ■ Category 1: actives ; Category 0: inactives;
■ The output value is the probability of being active.
la
■ Aryl hydrocarbon receptor
NR-AhR 0.941 ● ■ Category 1: actives ; Category 0: inactives;
■ The output value is the probability of being active.
ET

■ Category 1: actives ; Category 0: inactives;

NR-Aromatase 0.413 ●
■ The output value is the probability of being active.
■ Estrogen receptor
NR-ER 0.991 ● ■ Category 1: actives ; Category 0: inactives;
■ The output value is the probability of being active.
M

■ Estrogen receptor ligand-binding domain

NR-ER-LBD 0.995 ● ■ Category 1: actives ; Category 0: inactives;
■ The output value is the probability of being active.
D

■ Peroxisome proliferator-activated receptor gamma

NR-PPAR-
0.004 ● ■ Category 1: actives ; Category 0: inactives;
gamma
■ The output value is the probability of being active.
A

■ Antioxidant response element

SR-ARE 0.949 ● ■ Category 1: actives ; Category 0: inactives;
■ The output value is the probability of being active.
■ ATPase family AAA domain-containing protein 5
SR-ATAD5 0.922 ● ■ Category 1: actives ; Category 0: inactives;
■ The output value is the probability of being active.

Page 5
 ■ Heat shock factor response element
SR-HSE 0.82 ● ■ Category 1: actives ; Category 0: inactives;
■ The output value is the probability of being active.
■ Mitochondrial membrane potential
SR-MMP 0.991 ● ■ Category 1: actives ; Category 0: inactives;
■ The output value is the probability of being active.
■ Category 1: actives ; Category 0: inactives;
SR-p53 0.902 ●
■ The output value is the probability of being active.

10. Toxicophore Rules

Property Value Comment
■ 20 substructures
Acute Toxicity Rule 0 alerts
■ acute toxicity during oral administration
Genotoxic
■ 117 substructures
Carcinogenicity 0 alerts
■ carcinogenicity or mutagenicity
Rule
NonGenotoxic
■ 23 substructures
Carcinogenicity 0 alerts
■ carcinogenicity through nongenotoxic mechanisms
Rule

0
Skin Sensitization ■ 155 substructures
5 alerts
■ skin irritation
Rule
Aquatic Toxicity
Rule
NonBiodegradable
0 alerts

1 alerts
■ 99 substructures
■ toxicity to liquid(water)
■ 19 substructures
2.
b
Rule ■ non-biodegradable
■ 164 substructures
la
SureChEMBL Rule 0 alerts
■ MedChem unfriendly status
ET
M
D
A

Page 6