Canonical Smiles : COC1=CC=CC=C1O
Inchi Key : LHGVFZTZFXWLCP-UHFFFAOYSA-N
IUPAC : 2-methoxyphenol
Pubchem ID : 460
Smiles : COC1=CC=CC=C1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 124.05
Volume : 130.743
Density : 0.949
nHA : 2
nHD : 1
nRot : 1
nRing : 1
Max Ring : 6
nHet: 2
fChar : 0
nRig : 6
Flexibility : 0.167
Stereo Centers : 0
TPSA : 29.46
logS : -0.685
logP: 1.411
logD7.4 : 1.367
ABSORPTION
Caco-2 Permeability : -4.337
MDCK Permeability : 0.0000288446
Pgp-inhibitor : 0
Pgp-substrate : 0.02
HIA : 0.005
F20% : 0.005
F30% : 0.057
DISTRIBUTION
PPB : 0.742539
VD : 1.262
BBB Penetration : 0.287
Fu : 0.18215
METABOLISM
CYP 1A2 inhibitor : 0.85
CYP 1A2 substrate : 0.937
CYP 2C19 inhibitor : 0.367
CYP 2C19 substrate : 0.789
CYP 2C9 inhibitor : 0.079
CYP 2C9 substrate : 0.849
CYP 2D6 inhibitor : 0.322
CYP 2D6 substrate : 0.881
CYP 3A4 inhibitor : 0.053
CYP 3A4 substrate : 0.324
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MEDICINAL CHEMISTRY
QED : 0.613
SAscore : 1.319
Fsp : 0.143
MCE-18 : 5
NPscore : 0.504
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.029
H-HT : 0.036
DILI : 0.106
AMES Toxicity : 0.115
Rat Oral Acute Toxicity : 0.298
FDAMDD : 0.019
Skin Sensitization : 0.701
Carcinogencity : 0.79
Eye Corrosion : 0.968
Eye Irritation : 0.993
Respiratory Toxicity : 0.615
Bioconcentration Factor : 0.917
IGC50 : 3.131
LC50FM : 3.445
LC50DM : 4
NR-AR : 0.027
NR-AR-LBD: 0.02
NR-AhR : 0.113
NR-Aromatase : 0.019
NR-ER : 0.118
NR-ER-LBD : 0.031
NR-PPAR-gamma : 0.006
SR-ARE : 0.067
SR-ATAD5 : 0.061
SR-HSE : 0.041
SR-MMP : 0.074
SR-p53 : 0.011
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 : 13.024
t1/2 : 0.907
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