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Details of : 1-Octyl decanoate A
Canonical Smiles : CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCC
Inchi Key : MWSXIWIELAIOBE-UHFFFAOYSA-N
IUPAC : octyl docosanoate
Pubchem ID : 80081
Smiles : CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 452.46
Volume : 542.38
Density : 0.834
nHA : 2
nHD : 0
nRot : 28
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 1
Flexibility : 28
Stereo Centers : 0
TPSA : 26.3
logS : -7.773
logP: 12.284
logD7.4 : 5.018
ABSORPTION
Caco-2 Permeability : -5.192
MDCK Permeability : 0.00000438594
Pgp-inhibitor : 0
Pgp-substrate : 0.001
HIA : 0.003
F20% : 0.442
F30% : 1
DISTRIBUTION
PPB : 0.987063
VD : 3.904
BBB Penetration : 0.005
Fu : 0.00942236
METABOLISM
CYP 1A2 inhibitor : 0.046
CYP 1A2 substrate : 0.131
CYP 2C19 inhibitor : 0.127
CYP 2C19 substrate : 0.046
CYP 2C9 inhibitor : 0.031
CYP 2C9 substrate : 0.962
CYP 2D6 inhibitor : 0.09
CYP 2D6 substrate : 0.012
CYP 3A4 inhibitor : 0.196
CYP 3A4 substrate : 0.018
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MEDICINAL CHEMISTRY
QED : 0.091
SAscore : 1.878
Fsp : 0.967
MCE-18 : 0
NPscore : 0.122
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.602
H-HT : 0.005
DILI : 0.398
AMES Toxicity : 0.004
Rat Oral Acute Toxicity : 0.012
FDAMDD : 0.011
Skin Sensitization : 0.978
Carcinogencity : 0.025
Eye Corrosion : 0.955
Eye Irritation : 0.918
Respiratory Toxicity : 0.628
Bioconcentration Factor : 0.985
IGC50 : 6.621
LC50FM : 4.411
LC50DM : 6.349
NR-AR : 0.067
NR-AR-LBD: 0.002
NR-AhR : 0.008
NR-Aromatase : 0.086
NR-ER : 0.351
NR-ER-LBD : 0.134
NR-PPAR-gamma : 0.045
SR-ARE : 0.223
SR-ATAD5 : 0.004
SR-HSE : 0.364
SR-MMP : 0.003
SR-p53 : 0.003
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 : 4.822
t1/2 : 0.027
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