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Details of : 4-Vinylguaiacol
Canonical Smiles : Coc1=C(C=Cc(=C1)C=C)O
Inchi Key : Yomsjeatgxxypx-Uhfffaoysa-N
IUPAC : 4-Ethenyl-2-Methoxyphenol
Pubchem ID : 332
Smiles : C=Cc1ccc(O)c(OC)c1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 150.07
Volume : 162.698
Density : 0.922
nHA : 2
nHD : 1
nRot : 2
nRing : 1
Max Ring : 6
nHet: 2
fChar : 0
nRig : 7
Flexibility : 0.286
Stereo Centers : 0
TPSA : 29.46
logS : -2.071
logP: 2.251
logD7.4 : 2.253
ABSORPTION
Caco-2 Permeability : -4.453
MDCK Permeability : 0.0000233732
Pgp-inhibitor : 0.001
Pgp-substrate : 0.169
HIA : 0.005
F20% : 0.003
F30% : 0.008
DISTRIBUTION
PPB : 0.872596
VD : 0.918
BBB Penetration : 0.344
Fu : 0.112989
METABOLISM
CYP 1A2 inhibitor : 0.901
CYP 1A2 substrate : 0.888
CYP 2C19 inhibitor : 0.102
CYP 2C19 substrate : 0.682
CYP 2C9 inhibitor : 0.096
CYP 2C9 substrate : 0.882
CYP 2D6 inhibitor : 0.051
CYP 2D6 substrate : 0.898
CYP 3A4 inhibitor : 0.06
CYP 3A4 substrate : 0.337
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MEDICINAL CHEMISTRY
QED : 0.699
SAscore : 1.931
Fsp : 0.111
MCE-18 : 6
NPscore : 1.011
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 : 0.024
H-HT : 0.172
DILI : 0.496
AMES Toxicity : 0.1
Rat Oral Acute Toxicity : 0.348
FDAMDD : 0.196
Skin Sensitization : 0.596
Carcinogencity : 0.73
Eye Corrosion : 0.96
Eye Irritation : 0.99
Respiratory Toxicity : 0.787
Bioconcentration Factor : 1.181
IGC50 : 3.729
LC50FM : 3.822
LC50DM : 4.512
NR-AR : 0.038
NR-AR-LBD: 0.03
NR-AhR : 0.414
NR-Aromatase : 0.038
NR-ER : 0.167
NR-ER-LBD : 0.054
NR-PPAR-gamma : 0.057
SR-ARE : 0.344
SR-ATAD5 : 0.373
SR-HSE : 0.103
SR-MMP : 0.265
SR-p53 : 0.223
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 6
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 13.581
t1/2 : 0.874
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