|
Details of : Benzoic Acid
Canonical Smiles : C1=Cc=C(C=C1)C(=O)O
Inchi Key : Wpymklbdigxbtp-Uhfffaoysa-N
IUPAC : Benzoic Acid
Pubchem ID : 243
Smiles : O=C(O)c1ccccc1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 122.04
Volume : 128.107
Density : 0.953
nHA : 2
nHD : 1
nRot : 1
nRing : 1
Max Ring : 6
nHet: 2
fChar : 0
nRig : 7
Flexibility : 0.143
Stereo Centers : 0
TPSA : 37.3
logS : -1.817
logP: 1.957
logD7.4 : 1.362
ABSORPTION
Caco-2 Permeability : -4.942
MDCK Permeability : 0.0000195967
Pgp-inhibitor : 0
Pgp-substrate : 0.001
HIA : 0.013
F20% : 0.003
F30% : 0.011
DISTRIBUTION
PPB : 0.582779
VD : 0.208
BBB Penetration : 0.436
Fu : 0.316634
METABOLISM
CYP 1A2 inhibitor : 0.057
CYP 1A2 substrate : 0.082
CYP 2C19 inhibitor : 0.031
CYP 2C19 substrate : 0.055
CYP 2C9 inhibitor : 0.037
CYP 2C9 substrate : 0.078
CYP 2D6 inhibitor : 0.007
CYP 2D6 substrate : 0.089
CYP 3A4 inhibitor : 0.013
CYP 3A4 substrate : 0.086
|
|
MEDICINAL CHEMISTRY
QED : 0.611
SAscore : 1.055
Fsp : 0
MCE-18 : 5
NPscore : -0.146
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.052
H-HT : 0.473
DILI : 0.844
AMES Toxicity : 0.014
Rat Oral Acute Toxicity : 0.177
FDAMDD : 0.005
Skin Sensitization : 0.291
Carcinogencity : 0.026
Eye Corrosion : 0.372
Eye Irritation : 0.996
Respiratory Toxicity : 0.233
Bioconcentration Factor : 0.484
IGC50 : 2.579
LC50FM : 2.993
LC50DM : 2.909
NR-AR : 0.013
NR-AR-LBD: 0.005
NR-AhR : 0.021
NR-Aromatase : 0.004
NR-ER : 0.095
NR-ER-LBD : 0.006
NR-PPAR-gamma : 0.005
SR-ARE : 0.019
SR-ATAD5 : 0.01
SR-HSE : 0.05
SR-MMP : 0.01
SR-p53 : 0.005
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 : 0
EXCRETION
CL : 3.574
t1/2 : 0.909
|
|