|
Details of : Vanillic Acid
Canonical Smiles : Coc1=C(C=Cc(=C1)C(=O)O)O
Inchi Key : Wkollvmjnqizci-Uhfffaoysa-N
IUPAC : 4-Hydroxy-3-Methoxybenzoic Acid
Pubchem ID : 8468
Smiles : COc1cc(C(=O)O)ccc1O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 168.04
Volume : 162.983
Density : 1.031
nHA : 4
nHD : 2
nRot : 2
nRing : 1
Max Ring : 6
nHet: 4
fChar : 0
nRig : 7
Flexibility : 0.286
Stereo Centers : 0
TPSA : 66.76
logS : -1.771
logP: 1.396
logD7.4 : 3.428
ABSORPTION
Caco-2 Permeability : -5.159
MDCK Permeability : 0.00000877218
Pgp-inhibitor : 0.001
Pgp-substrate : 0.003
HIA : 0.013
F20% : 0.01
F30% : 0.655
DISTRIBUTION
PPB : 0.531658
VD : 0.358
BBB Penetration : 0.439
Fu : 0.360134
METABOLISM
CYP 1A2 inhibitor : 0.042
CYP 1A2 substrate : 0.69
CYP 2C19 inhibitor : 0.038
CYP 2C19 substrate : 0.052
CYP 2C9 inhibitor : 0.052
CYP 2C9 substrate : 0.16
CYP 2D6 inhibitor : 0.015
CYP 2D6 substrate : 0.13
CYP 3A4 inhibitor : 0.039
CYP 3A4 substrate : 0.07
|
|
MEDICINAL CHEMISTRY
QED : 0.693
SAscore : 1.542
Fsp : 0.125
MCE-18 : 7
NPscore : 0.524
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 : 0.031
H-HT : 0.224
DILI : 0.857
AMES Toxicity : 0.015
Rat Oral Acute Toxicity : 0.053
FDAMDD : 0.008
Skin Sensitization : 0.154
Carcinogencity : 0.062
Eye Corrosion : 0.202
Eye Irritation : 0.988
Respiratory Toxicity : 0.12
Bioconcentration Factor : 0.402
IGC50 : 2.662
LC50FM : 2.88
LC50DM : 3.56
NR-AR : 0.017
NR-AR-LBD: 0.018
NR-AhR : 0.273
NR-Aromatase : 0.005
NR-ER : 0.132
NR-ER-LBD : 0.009
NR-PPAR-gamma : 0.007
SR-ARE : 0.04
SR-ATAD5 : 0.071
SR-HSE : 0.132
SR-MMP : 0.051
SR-p53 : 0.014
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 : 7.899
t1/2 : 0.941
|
|