Canonical Smiles : C1=CC(=C(C=C1C(=O)O)O)O
Inchi Key : YQUVCSBJEUQKSH-UHFFFAOYSA-N
IUPAC : 3,4-dihydroxybenzoic acid
Pubchem ID : 72
Smiles : O=C(O)c1ccc(O)c(O)c1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 154.03
Volume : 145.687
Density : 1.057
nHA : 4
nHD : 3
nRot : 1
nRing : 1
Max Ring : 6
nHet: 4
fChar : 0
nRig : 7
Flexibility : 0.143
Stereo Centers : 0
TPSA : 77.76
logS : -1.396
logP: 1.041
logD7.4 : 1.003
ABSORPTION
Caco-2 Permeability : -5.469
MDCK Permeability : 0.00000639197
Pgp-inhibitor : 0.001
Pgp-substrate : 0.002
HIA : 0.032
F20% : 0.367
F30% : 0.97
DISTRIBUTION
PPB : 0.416922
VD : 0.395
BBB Penetration : 0.185
Fu : 0.481133
METABOLISM
CYP 1A2 inhibitor : 0.033
CYP 1A2 substrate : 0.086
CYP 2C19 inhibitor : 0.034
CYP 2C19 substrate : 0.043
CYP 2C9 inhibitor : 0.117
CYP 2C9 substrate : 0.102
CYP 2D6 inhibitor : 0.014
CYP 2D6 substrate : 0.124
CYP 3A4 inhibitor : 0.045
CYP 3A4 substrate : 0.036
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MEDICINAL CHEMISTRY
QED : 0.522
SAscore : 1.713
Fsp : 0
MCE-18 : 7
NPscore : 0.739
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 1
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
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
Bioconcentration Factor : 0.388
IGC50 : 2.699
LC50FM : 3.396
LC50DM : 3.893
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
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 5
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 11.905
t1/2 : 0.941
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