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Details of : 2-Hydroxyphenylacetic acid
Canonical Smiles : C1=CC=C(C(=C1)CC(=O)O)O
Inchi Key : CCVYRRGZDBSHFU-UHFFFAOYSA-N
IUPAC : 2-(2-hydroxyphenyl)acetic acid
Pubchem ID : 11970
Smiles : O=C(O)Cc1ccccc1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 152.05
Volume : 154.193
Density : 0.986
nHA : 3
nHD : 2
nRot : 2
nRing : 1
Max Ring : 6
nHet: 3
fChar : 0
nRig : 7
Flexibility : 0.286
Stereo Centers : 0
TPSA : 57.53
logS : 0.052
logP: 1.064
logD7.4 : 1.304
ABSORPTION
Caco-2 Permeability : -5.112
MDCK Permeability : 0.0000362109
Pgp-inhibitor : 0
Pgp-substrate : 0.004
HIA : 0.015
F20% : 0.028
F30% : 0.005
DISTRIBUTION
PPB : 0.627938
VD : 0.243
BBB Penetration : 0.232
Fu : 0.244506
METABOLISM
CYP 1A2 inhibitor : 0.032
CYP 1A2 substrate : 0.082
CYP 2C19 inhibitor : 0.031
CYP 2C19 substrate : 0.065
CYP 2C9 inhibitor : 0.024
CYP 2C9 substrate : 0.898
CYP 2D6 inhibitor : 0.009
CYP 2D6 substrate : 0.298
CYP 3A4 inhibitor : 0.008
CYP 3A4 substrate : 0.106
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MEDICINAL CHEMISTRY
QED : 0.665
SAscore : 1.657
Fsp : 0.125
MCE-18 : 6
NPscore : 0.346
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.01
H-HT : 0.182
DILI : 0.912
AMES Toxicity : 0.225
Rat Oral Acute Toxicity : 0.531
FDAMDD : 0.005
Skin Sensitization : 0.654
Carcinogencity : 0.236
Eye Corrosion : 0.951
Eye Irritation : 0.984
Respiratory Toxicity : 0.141
Bioconcentration Factor : 0.368
IGC50 : 2.606
LC50FM : 3.076
LC50DM : 3.668
NR-AR : 0.011
NR-AR-LBD: 0.044
NR-AhR : 0.327
NR-Aromatase : 0.009
NR-ER : 0.185
NR-ER-LBD : 0.011
NR-PPAR-gamma : 0.964
SR-ARE : 0.081
SR-ATAD5 : 0.007
SR-HSE : 0.096
SR-MMP : 0.04
SR-p53 : 0.006
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 12.708
t1/2 : 0.927
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