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Details of : 4-Vinylphenol
Canonical Smiles : C=CC1=CC=C(C=C1)O
Inchi Key : FUGYGGDSWSUORM-UHFFFAOYSA-N
IUPAC : 4-ethenylphenol
Pubchem ID : 62453
Smiles : C=Cc1ccc(O)cc1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 120.06
Volume : 136.612
Density : 0.879
nHA : 1
nHD : 1
nRot : 1
nRing : 1
Max Ring : 6
nHet: 1
fChar : 0
nRig : 7
Flexibility : 0.143
Stereo Centers : 0
TPSA : 20.23
logS : -1.573
logP: 2.31
logD7.4 : 2.172
ABSORPTION
Caco-2 Permeability : -4.446
MDCK Permeability : 0.0000222353
Pgp-inhibitor : 0
Pgp-substrate : 0.004
HIA : 0.006
F20% : 0.05
F30% : 0.013
DISTRIBUTION
PPB : 0.714452
VD : 1.293
BBB Penetration : 0.187
Fu : 0.212233
METABOLISM
CYP 1A2 inhibitor : 0.866
CYP 1A2 substrate : 0.115
CYP 2C19 inhibitor : 0.169
CYP 2C19 substrate : 0.276
CYP 2C9 inhibitor : 0.111
CYP 2C9 substrate : 0.932
CYP 2D6 inhibitor : 0.032
CYP 2D6 substrate : 0.872
CYP 3A4 inhibitor : 0.065
CYP 3A4 substrate : 0.265
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MEDICINAL CHEMISTRY
QED : 0.601
SAscore : 1.863
Fsp : 0
MCE-18 : 5
NPscore : 0.864
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.024
H-HT : 0.102
DILI : 0.293
AMES Toxicity : 0.112
Rat Oral Acute Toxicity : 0.567
FDAMDD : 0.128
Skin Sensitization : 0.755
Carcinogencity : 0.682
Eye Corrosion : 0.977
Eye Irritation : 0.994
Respiratory Toxicity : 0.439
Bioconcentration Factor : 1.062
IGC50 : 3.798
LC50FM : 3.902
LC50DM : 4.483
NR-AR : 0.025
NR-AR-LBD: 0.042
NR-AhR : 0.086
NR-Aromatase : 0.013
NR-ER : 0.76
NR-ER-LBD : 0.814
NR-PPAR-gamma : 0.007
SR-ARE : 0.477
SR-ATAD5 : 0.345
SR-HSE : 0.069
SR-MMP : 0.561
SR-p53 : 0.341
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 15.607
t1/2 : 0.876
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