Canonical Smiles : Coc1=C(C=Cc(=C1)Cc=C)O
Inchi Key : Rrafcdwbnxtkko-Uhfffaoysa-N
IUPAC : 2-Methoxy-4-Prop-2-Enylphenol
Pubchem ID : 3314
Smiles : C=CCc1ccc(O)c(OC)c1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 164.08
Volume : 179.994
Density : 0.912
nHA : 2
nHD : 1
nRot : 3
nRing : 1
Max Ring : 6
nHet: 2
fChar : 0
nRig : 7
Flexibility : 0.429
Stereo Centers : 0
TPSA : 29.46
logS : -2.286
logP: 2.291
logD7.4 : 2.418
ABSORPTION
Caco-2 Permeability : -4.373
MDCK Permeability : 0.0000300769
Pgp-inhibitor : 0.003
Pgp-substrate : 0
HIA : 0.007
F20% : 0.732
F30% : 0.967
DISTRIBUTION
PPB : 0.921186
VD : 0.833
BBB Penetration : 0.188
Fu : 0.0322044
METABOLISM
CYP 1A2 inhibitor : 0.901
CYP 1A2 substrate : 0.941
CYP 2C19 inhibitor : 0.716
CYP 2C19 substrate : 0.659
CYP 2C9 inhibitor : 0.313
CYP 2C9 substrate : 0.875
CYP 2D6 inhibitor : 0.85
CYP 2D6 substrate : 0.921
CYP 3A4 inhibitor : 0.288
CYP 3A4 substrate : 0.371
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MEDICINAL CHEMISTRY
QED : 0.693
SAscore : 1.961
Fsp : 0.2
MCE-18 : 6
NPscore : 1.053
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 : 0.017
H-HT : 0.036
DILI : 0.046
AMES Toxicity : 0.066
Rat Oral Acute Toxicity : 0.121
FDAMDD : 0.153
Skin Sensitization : 0.792
Carcinogencity : 0.814
Eye Corrosion : 0.713
Eye Irritation : 0.982
Respiratory Toxicity : 0.51
Bioconcentration Factor : 1.203
IGC50 : 3.642
LC50FM : 3.926
LC50DM : 4.763
NR-AR : 0.089
NR-AR-LBD: 0.022
NR-AhR : 0.413
NR-Aromatase : 0.02
NR-ER : 0.224
NR-ER-LBD : 0.036
NR-PPAR-gamma : 0.024
SR-ARE : 0.14
SR-ATAD5 : 0.238
SR-HSE : 0.094
SR-MMP : 0.155
SR-p53 : 0.033
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 5
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 14.042
t1/2 : 0.887
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