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Details of : isohexyl Methyl Ester
Canonical Smiles : CC(C)CCCOC(=O)OC
Inchi Key : JNYSMVUKFJENOJ-UHFFFAOYSA-N
IUPAC : methyl 4-methylpentyl carbonate
Pubchem ID : 6421219
Smiles : CC(C)CCCOC(=O)OC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 160.11
Volume : 170.659
Density : 0.938
nHA : 3
nHD : 0
nRot : 6
nRing : 0
Max Ring : 0
nHet: 3
fChar : 0
nRig : 1
Flexibility : 6
Stereo Centers : 0
TPSA : 35.53
logS : -2.196
logP: 2.656
logD7.4 : 2.745
ABSORPTION
Caco-2 Permeability : -4.273
MDCK Permeability : 0.0000710469
Pgp-inhibitor : 0
Pgp-substrate : 0.004
HIA : 0.002
F20% : 0.064
F30% : 0.923
DISTRIBUTION
PPB : 0.406423
VD : 1.049
BBB Penetration : 0.992
Fu : 0.621666
METABOLISM
CYP 1A2 inhibitor : 0.851
CYP 1A2 substrate : 0.181
CYP 2C19 inhibitor : 0.341
CYP 2C19 substrate : 0.886
CYP 2C9 inhibitor : 0.312
CYP 2C9 substrate : 0.236
CYP 2D6 inhibitor : 0.011
CYP 2D6 substrate : 0.179
CYP 3A4 inhibitor : 0.101
CYP 3A4 substrate : 0.285
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MEDICINAL CHEMISTRY
QED : 0.467
SAscore : 2.071
Fsp : 0.875
MCE-18 : 0
NPscore : 0.571
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 : 0.011
H-HT : 0.067
DILI : 0.117
AMES Toxicity : 0.008
Rat Oral Acute Toxicity : 0.024
FDAMDD : 0.013
Skin Sensitization : 0.861
Carcinogencity : 0.038
Eye Corrosion : 0.967
Eye Irritation : 0.981
Respiratory Toxicity : 0.381
Bioconcentration Factor : 0.489
IGC50 : 2.892
LC50FM : 3.812
LC50DM : 4.087
NR-AR : 0.011
NR-AR-LBD: 0.009
NR-AhR : 0.056
NR-Aromatase : 0.003
NR-ER : 0.06
NR-ER-LBD : 0.042
NR-PPAR-gamma : 0.005
SR-ARE : 0.015
SR-ATAD5 : 0.007
SR-HSE : 0.314
SR-MMP : 0.003
SR-p53 : 0.039
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 : 11.351
t1/2 : 0.687
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