TCMPGID44065
BASIC INFORMATION
Ingredient name:
3,4-dihydroxybenzoate
Source database:
HIT2.0
Canonical SMILES:
OC(=O)c1ccc(c(c1)O)O
Isomeric SMILES:
C1=CC(=C(C=C1C(=O)O)O)O
InChI:
InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)/p-1
InChIKey:
YQUVCSBJEUQKSH-UHFFFAOYSA-M
IUPAC name:
3,4-dihydroxybenzoic acid
Molecular formula:
Molecular weight:
153.11
Physicochemical property:
LogS = -1.396, LogD = 1.003, LogP = 1.041
Structure
CROSS REFERENCES
MEDICINAL CHEMISTRY
QED:
0.522
SAscore:
1.713
Fsp3:
0.0
MCE-18:
7.0
NPscore:
0.739
Lipinski Rule:
Accepted
Pfizer Rule:
Accepted
GSK Rule:
Accepted
Golden Triangle:
Rejected
PAINS:
1 alert(s)
ALARM NMR Rule:
3 alert(s)
BMS Rule:
0 alert(s)
Chelator Rule:
1 alert(s)
ADMET PROPERTIES
Absorption
Caco-2 Permeability:
-5.469
MDCK Permeability:
6.39e-06
Pgp-inhibitor:
0.001
Pgp-substrate:
0.002
F20%:
0.367
F30%:
0.97
HIA:
0.032
Distribution
PPB:
41.69%
BBB Penetration:
0.185
VD:
0.395
Fu:
48.11%
Metabolism
CYP1A2 inhibitor:
0.033
CYP1A2 substrate:
0.086
CYP2C19 inhibitor:
0.034
CYP2C19 substrate:
0.043
CYP2C9 inhibitor:
0.117
CYP2C9 substrate:
0.102
CYP2D6 inhibitor:
0.014
CYP2D6 substrate:
0.124
CYP3A4 inhibitor:
0.045
CYP3A4 substrate:
0.036
Excretion
CL:
11.905
T1/2:
0.941
Toxicity
hERG Blockers:
0.023
H-HT:
0.485
DILI:
0.842
AMES Toxicity:
0.068
Rat Oral Acute Toxicity:
0.112
FDAMDD:
0.006
Skin Sensitization:
0.452
Carcinogencity:
0.046
Eye Corrosion:
0.205
Eye Irritation:
0.973
Respiratory Toxicity:
0.783
Environmental Toxicity
Bioconcentration Factors:
0.388
IGC50:
2.699
LC50FM:
3.396
LC50DM:
3.893
Tox21 Pathway
NR-AR:
0.014
NR-AR-LBD:
0.017
NR-AhR:
0.566
NR-Aromatase:
0.005
NR-ER:
0.202
NR-ER-LBD:
0.035
NR-PPAR-gamma:
0.009
SR-ARE:
0.132
SR-ATAD5:
0.025
SR-HSE:
0.405
SR-MMP:
0.15
SR-p53:
0.031
Toxicophore Rules
Acute Toxicity Rule:
0 alert(s)
Genotoxic Carcinogenicity Rule:
0 alert(s)
NonGenotoxic Carcinogenicity Rule:
0 alert(s)
Skin Sensitization Rule:
5 alert(s)
NonBiodegradable Rule:
1 alert(s)
SureChEMBL Rule:
0 alert(s)
Related Herbs
Dev Tool
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