|
Details of : 4-Methoxybenzoic Acid
Canonical Smiles : Coc1=Cc=C(C=C1)C(=O)O
Inchi Key : Zeyheakuigzsgi-Uhfffaoysa-N
IUPAC : 4-Methoxybenzoic Acid
Pubchem ID : 7478
Smiles : COc1ccc(C(=O)O)cc1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 152.05
Volume : 154.193
Density : 0.986
nHA : 3
nHD : 1
nRot : 2
nRing : 1
Max Ring : 6
nHet: 3
fChar : 0
nRig : 7
Flexibility : 0.286
Stereo Centers : 0
TPSA : 46.53
logS : -2.324
logP: 2.047
logD7.4 : 2.309
ABSORPTION
Caco-2 Permeability : -4.831
MDCK Permeability : 0.0000108536
Pgp-inhibitor : 0
Pgp-substrate : 0.001
HIA : 0.006
F20% : 0.002
F30% : 0.46
DISTRIBUTION
PPB : 0.639303
VD : 0.226
BBB Penetration : 0.475
Fu : 0.261456
METABOLISM
CYP 1A2 inhibitor : 0.069
CYP 1A2 substrate : 0.722
CYP 2C19 inhibitor : 0.068
CYP 2C19 substrate : 0.057
CYP 2C9 inhibitor : 0.037
CYP 2C9 substrate : 0.288
CYP 2D6 inhibitor : 0.019
CYP 2D6 substrate : 0.125
CYP 3A4 inhibitor : 0.029
CYP 3A4 substrate : 0.111
|
|
MEDICINAL CHEMISTRY
QED : 0.696
SAscore : 1.171
Fsp : 0.125
MCE-18 : 6
NPscore : -0.173
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 : 0.083
H-HT : 0.322
DILI : 0.916
AMES Toxicity : 0.008
Rat Oral Acute Toxicity : 0.206
FDAMDD : 0.009
Skin Sensitization : 0.166
Carcinogencity : 0.107
Eye Corrosion : 0.07
Eye Irritation : 0.992
Respiratory Toxicity : 0.16
Bioconcentration Factor : 0.408
IGC50 : 2.648
LC50FM : 2.891
LC50DM : 2.938
NR-AR : 0.024
NR-AR-LBD: 0.006
NR-AhR : 0.068
NR-Aromatase : 0.004
NR-ER : 0.116
NR-ER-LBD : 0.007
NR-PPAR-gamma : 0.003
SR-ARE : 0.02
SR-ATAD5 : 0.048
SR-HSE : 0.053
SR-MMP : 0.011
SR-p53 : 0.008
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 : 5.227
t1/2 : 0.897
|
|