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Details of : Isopentyl Acetate
Canonical Smiles : CC(C)CCOC(=O)C
Inchi Key : MLFHJEHSLIIPHL-UHFFFAOYSA-N
IUPAC : 3-methylbutyl acetate
Pubchem ID : 31276
Smiles : CC(C)CCOC(=O)C
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 130.1
Volume : 144.572
Density : 0.9
nHA : 2
nHD : 0
nRot : 4
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 1
Flexibility : 4
Stereo Centers : 0
TPSA : 26.3
logS : -1.651
logP: 2.155
logD7.4 : 1.965
ABSORPTION
Caco-2 Permeability : -4.151
MDCK Permeability : 0.0000322622
Pgp-inhibitor : 0
Pgp-substrate : 0.001
HIA : 0.003
F20% : 0.147
F30% : 0.584
DISTRIBUTION
PPB : 0.431206
VD : 1.003
BBB Penetration : 0.989
Fu : 0.662049
METABOLISM
CYP 1A2 inhibitor : 0.912
CYP 1A2 substrate : 0.114
CYP 2C19 inhibitor : 0.205
CYP 2C19 substrate : 0.75
CYP 2C9 inhibitor : 0.185
CYP 2C9 substrate : 0.446
CYP 2D6 inhibitor : 0.011
CYP 2D6 substrate : 0.139
CYP 3A4 inhibitor : 0.02
CYP 3A4 substrate : 0.261
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MEDICINAL CHEMISTRY
QED : 0.542
SAscore : 1.851
Fsp : 0.857
MCE-18 : 0
NPscore : 0.69
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 : 0.014
H-HT : 0.026
DILI : 0.35
AMES Toxicity : 0.012
Rat Oral Acute Toxicity : 0.023
FDAMDD : 0.015
Skin Sensitization : 0.482
Carcinogencity : 0.31
Eye Corrosion : 0.971
Eye Irritation : 0.992
Respiratory Toxicity : 0.073
Bioconcentration Factor : 0.575
IGC50 : 2.437
LC50FM : 3.612
LC50DM : 3.381
NR-AR : 0.016
NR-AR-LBD: 0.003
NR-AhR : 0.02
NR-Aromatase : 0.003
NR-ER : 0.083
NR-ER-LBD : 0.013
NR-PPAR-gamma : 0.002
SR-ARE : 0.017
SR-ATAD5 : 0.008
SR-HSE : 0.035
SR-MMP : 0.004
SR-p53 : 0.008
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 7.369
t1/2 : 0.739
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