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Details of : 1-Decyl-Acetate
Canonical Smiles : Ccccccccccoc(=O)C
Inchi Key : Nupshwcalhzgov-Uhfffaoysa-N
IUPAC : Decyl Acetate
Pubchem ID : 8167
Smiles : CCCCCCCCCCOC(C)=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 200.18
Volume : 231.052
Density : 0.866
nHA : 2
nHD : 0
nRot : 10
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 1
Flexibility : 10
Stereo Centers : 0
TPSA : 26.3
logS : -4.283
logP: 4.718
logD7.4 : 3.512
ABSORPTION
Caco-2 Permeability : -4.556
MDCK Permeability : 0.0000249618
Pgp-inhibitor : 0.078
Pgp-substrate : 0.002
HIA : 0.002
F20% : 0.993
F30% : 0.998
DISTRIBUTION
PPB : 0.925964
VD : 1.045
BBB Penetration : 0.944
Fu : 0.107074
METABOLISM
CYP 1A2 inhibitor : 0.97
CYP 1A2 substrate : 0.278
CYP 2C19 inhibitor : 0.704
CYP 2C19 substrate : 0.158
CYP 2C9 inhibitor : 0.415
CYP 2C9 substrate : 0.749
CYP 2D6 inhibitor : 0.069
CYP 2D6 substrate : 0.082
CYP 3A4 inhibitor : 0.165
CYP 3A4 substrate : 0.126
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MEDICINAL CHEMISTRY
QED : 0.419
SAscore : 1.691
Fsp : 0.917
MCE-18 : 0
NPscore : 0.533
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.12
H-HT : 0.012
DILI : 0.378
AMES Toxicity : 0.007
Rat Oral Acute Toxicity : 0.029
FDAMDD : 0.011
Skin Sensitization : 0.932
Carcinogencity : 0.115
Eye Corrosion : 0.979
Eye Irritation : 0.988
Respiratory Toxicity : 0.46
Bioconcentration Factor : 1.708
IGC50 : 4.82
LC50FM : 5.143
LC50DM : 4.278
NR-AR : 0.12
NR-AR-LBD: 0.003
NR-AhR : 0.013
NR-Aromatase : 0.024
NR-ER : 0.25
NR-ER-LBD : 0.005
NR-PPAR-gamma : 0.008
SR-ARE : 0.038
SR-ATAD5 : 0.02
SR-HSE : 0.279
SR-MMP : 0.015
SR-p53 : 0.041
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 : 3.602
t1/2 : 0.428
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