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Details of : Benzyl-Acetate
Canonical Smiles : Cc(=O)Occ1=Cc=Cc=C1
Inchi Key : Qukgyykbilrgfe-Uhfffaoysa-N
IUPAC : Benzyl Acetate
Pubchem ID : 8785
Smiles : CC(=O)OCc1ccccc1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 150.07
Volume : 162.698
Density : 0.922
nHA : 2
nHD : 0
nRot : 3
nRing : 1
Max Ring : 6
nHet: 2
fChar : 0
nRig : 7
Flexibility : 0.429
Stereo Centers : 0
TPSA : 26.3
logS : -1.809
logP: 2.034
logD7.4 : 1.965
ABSORPTION
Caco-2 Permeability : -4.262
MDCK Permeability : 0.000044323
Pgp-inhibitor : 0.001
Pgp-substrate : 0.001
HIA : 0.004
F20% : 0.011
F30% : 0.022
DISTRIBUTION
PPB : 0.4334
VD : 1.257
BBB Penetration : 0.989
Fu : 0.547679
METABOLISM
CYP 1A2 inhibitor : 0.947
CYP 1A2 substrate : 0.107
CYP 2C19 inhibitor : 0.627
CYP 2C19 substrate : 0.267
CYP 2C9 inhibitor : 0.08
CYP 2C9 substrate : 0.121
CYP 2D6 inhibitor : 0.025
CYP 2D6 substrate : 0.172
CYP 3A4 inhibitor : 0.014
CYP 3A4 substrate : 0.362
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MEDICINAL CHEMISTRY
QED : 0.6
SAscore : 1.287
Fsp : 0.222
MCE-18 : 5
NPscore : 0.196
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.064
H-HT : 0.066
DILI : 0.791
AMES Toxicity : 0.29
Rat Oral Acute Toxicity : 0.028
FDAMDD : 0.012
Skin Sensitization : 0.372
Carcinogencity : 0.423
Eye Corrosion : 0.625
Eye Irritation : 0.988
Respiratory Toxicity : 0.03
Bioconcentration Factor : 0.616
IGC50 : 3.21
LC50FM : 3.789
LC50DM : 3.911
NR-AR : 0.015
NR-AR-LBD: 0.009
NR-AhR : 0.03
NR-Aromatase : 0.005
NR-ER : 0.117
NR-ER-LBD : 0.007
NR-PPAR-gamma : 0.002
SR-ARE : 0.022
SR-ATAD5 : 0.026
SR-HSE : 0.031
SR-MMP : 0.009
SR-p53 : 0.016
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 : 0
EXCRETION
CL : 7.409
t1/2 : 0.863
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