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Details of : P-Hydroxybenzoic Acid
Canonical Smiles : C1=CC(=CC=C1C(=O)O)O
Inchi Key : FJKROLUGYXJWQN-UHFFFAOYSA-N
IUPAC : 4-hydroxybenzoic acid
Pubchem ID : 135
Smiles : O=C(O)c1ccc(O)cc1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 138.03
Volume : 136.897
Density : 1.008
nHA : 3
nHD : 2
nRot : 1
nRing : 1
Max Ring : 6
nHet: 3
fChar : 0
nRig : 7
Flexibility : 0.143
Stereo Centers : 0
TPSA : 57.53
logS : -1.619
logP: 1.51
logD7.4 : 1.331
ABSORPTION
Caco-2 Permeability : -5.27
MDCK Permeability : 0.00000848546
Pgp-inhibitor : 0.001
Pgp-substrate : 0.003
HIA : 0.01
F20% : 0.01
F30% : 0.308
DISTRIBUTION
PPB : 0.383542
VD : 0.291
BBB Penetration : 0.314
Fu : 0.495016
METABOLISM
CYP 1A2 inhibitor : 0.034
CYP 1A2 substrate : 0.072
CYP 2C19 inhibitor : 0.04
CYP 2C19 substrate : 0.047
CYP 2C9 inhibitor : 0.033
CYP 2C9 substrate : 0.178
CYP 2D6 inhibitor : 0.009
CYP 2D6 substrate : 0.118
CYP 3A4 inhibitor : 0.038
CYP 3A4 substrate : 0.062
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MEDICINAL CHEMISTRY
QED : 0.61
SAscore : 1.381
Fsp : 0
MCE-18 : 6
NPscore : 0.377
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.048
H-HT : 0.449
DILI : 0.794
AMES Toxicity : 0.009
Rat Oral Acute Toxicity : 0.531
FDAMDD : 0.004
Skin Sensitization : 0.247
Carcinogencity : 0.05
Eye Corrosion : 0.173
Eye Irritation : 0.991
Respiratory Toxicity : 0.37
Bioconcentration Factor : 0.358
IGC50 : 2.582
LC50FM : 2.904
LC50DM : 3.28
NR-AR : 0.012
NR-AR-LBD: 0.008
NR-AhR : 0.313
NR-Aromatase : 0.004
NR-ER : 0.247
NR-ER-LBD : 0.024
NR-PPAR-gamma : 0.004
SR-ARE : 0.036
SR-ATAD5 : 0.047
SR-HSE : 0.086
SR-MMP : 0.073
SR-p53 : 0.036
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 : 7.575
t1/2 : 0.924
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