Canonical Smiles : COC1=CC(=CC(=C1O)OC)C(=O)O
Inchi Key : JMSVCTWVEWCHDZ-UHFFFAOYSA-N
IUPAC : 4-hydroxy-3,5-dimethoxybenzoic acid
Pubchem ID : 10742
Smiles : COC1=CC(=CC(=C1O)OC)C(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 198.05
Volume : 189.069
Density : 1.048
nHA : 5
nHD : 2
nRot : 3
nRing : 1
Max Ring : 6
nHet: 5
fChar : 0
nRig : 7
Flexibility : 0.429
Stereo Centers : 0
TPSA : 75.99
logS : -1.975
logP: 1.212
logD7.4 : 3.978
ABSORPTION
Caco-2 Permeability : -5.142
MDCK Permeability : 0.0000109403
Pgp-inhibitor : 0.002
Pgp-substrate : 0.003
HIA : 0.028
F20% : 0.011
F30% : 0.067
DISTRIBUTION
PPB : 0.508902
VD : 0.459
BBB Penetration : 0.457
Fu : 0.385661
METABOLISM
CYP 1A2 inhibitor : 0.032
CYP 1A2 substrate : 0.911
CYP 2C19 inhibitor : 0.025
CYP 2C19 substrate : 0.058
CYP 2C9 inhibitor : 0.028
CYP 2C9 substrate : 0.131
CYP 2D6 inhibitor : 0.012
CYP 2D6 substrate : 0.141
CYP 3A4 inhibitor : 0.016
CYP 3A4 substrate : 0.071
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MEDICINAL CHEMISTRY
QED : 0.76
SAscore : 1.726
Fsp : 0.222
MCE-18 : 8
NPscore : 0.544
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.034
H-HT : 0.154
DILI : 0.795
AMES Toxicity : 0.009
Rat Oral Acute Toxicity : 0.011
FDAMDD : 0.023
Skin Sensitization : 0.129
Carcinogencity : 0.034
Eye Corrosion : 0.292
Eye Irritation : 0.977
Respiratory Toxicity : 0.044
Bioconcentration Factor : 0.401
IGC50 : 2.487
LC50FM : 2.55
LC50DM : 3.357
NR-AR : 0.012
NR-AR-LBD: 0.046
NR-AhR : 0.196
NR-Aromatase : 0.021
NR-ER : 0.112
NR-ER-LBD : 0.007
NR-PPAR-gamma : 0.235
SR-ARE : 0.061
SR-ATAD5 : 0.191
SR-HSE : 0.139
SR-MMP : 0.043
SR-p53 : 0.053
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 7.208
t1/2 : 0.946
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