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Details of : Isovanillic Acid
Canonical Smiles : COC1=C(C=C(C=C1)C(=O)O)O
Inchi Key : LBKFGYZQBSGRHY-UHFFFAOYSA-N
IUPAC : 3-hydroxy-4-methoxybenzoic acid
Pubchem ID : 12575
Smiles : COC1=C(C=C(C=C1)C(=O)O)O
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 : -1.726
logP: 1.37
logD7.4 : 3.618
ABSORPTION
Caco-2 Permeability : -5.165
MDCK Permeability : 0.00000888184
Pgp-inhibitor : 0.001
Pgp-substrate : 0.003
HIA : 0.013
F20% : 0.01
F30% : 0.629
DISTRIBUTION
PPB : 0.52705
VD : 0.353
BBB Penetration : 0.434
Fu : 0.363239
METABOLISM
CYP 1A2 inhibitor : 0.053
CYP 1A2 substrate : 0.766
CYP 2C19 inhibitor : 0.04
CYP 2C19 substrate : 0.052
CYP 2C9 inhibitor : 0.059
CYP 2C9 substrate : 0.163
CYP 2D6 inhibitor : 0.017
CYP 2D6 substrate : 0.134
CYP 3A4 inhibitor : 0.046
CYP 3A4 substrate : 0.072
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MEDICINAL CHEMISTRY
QED : 0.693
SAscore : 1.584
Fsp : 0.125
MCE-18 : 7
NPscore : 0.519
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 : 0.036
H-HT : 0.224
DILI : 0.874
AMES Toxicity : 0.014
Rat Oral Acute Toxicity : 0.044
FDAMDD : 0.008
Skin Sensitization : 0.146
Carcinogencity : 0.041
Eye Corrosion : 0.112
Eye Irritation : 0.985
Respiratory Toxicity : 0.176
Bioconcentration Factor : 0.405
IGC50 : 2.505
LC50FM : 2.784
LC50DM : 3.214
NR-AR : 0.016
NR-AR-LBD: 0.023
NR-AhR : 0.361
NR-Aromatase : 0.004
NR-ER : 0.135
NR-ER-LBD : 0.01
NR-PPAR-gamma : 0.004
SR-ARE : 0.034
SR-ATAD5 : 0.042
SR-HSE : 0.155
SR-MMP : 0.053
SR-p53 : 0.012
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 : 8.012
t1/2 : 0.939
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