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Details of : Octyl Palmitate
Canonical Smiles : Cccccccccccccccc(=O)Occcccccc
Inchi Key : Oqilcoqzdhpeaz-Uhfffaoysa-N
IUPAC : Octyl Hexadecanoate
Pubchem ID : 85651
Smiles : CCCCCCCCCCCCCCCC(=O)OCCCCCCCC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 368.37
Volume : 438.604
Density : 0.84
nHA : 2
nHD : 0
nRot : 22
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 1
Flexibility : 22
Stereo Centers : 0
TPSA : 26.3
logS : -7.339
logP: 9.925
logD7.4 : 4.741
ABSORPTION
Caco-2 Permeability : -5.007
MDCK Permeability : 0.00000927303
Pgp-inhibitor : 0
Pgp-substrate : 0.001
HIA : 0.002
F20% : 0.78
F30% : 1
DISTRIBUTION
PPB : 0.969924
VD : 3.053
BBB Penetration : 0.03
Fu : 0.0132034
METABOLISM
CYP 1A2 inhibitor : 0.116
CYP 1A2 substrate : 0.16
CYP 2C19 inhibitor : 0.256
CYP 2C19 substrate : 0.053
CYP 2C9 inhibitor : 0.078
CYP 2C9 substrate : 0.943
CYP 2D6 inhibitor : 0.264
CYP 2D6 substrate : 0.024
CYP 3A4 inhibitor : 0.261
CYP 3A4 substrate : 0.034
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MEDICINAL CHEMISTRY
QED : 0.15
SAscore : 1.845
Fsp : 0.958
MCE-18 : 0
NPscore : 0.15
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 : 0.477
H-HT : 0.008
DILI : 0.301
AMES Toxicity : 0.004
Rat Oral Acute Toxicity : 0.022
FDAMDD : 0.011
Skin Sensitization : 0.968
Carcinogencity : 0.04
Eye Corrosion : 0.959
Eye Irritation : 0.945
Respiratory Toxicity : 0.821
Bioconcentration Factor : 1.406
IGC50 : 6.036
LC50FM : 5.12
LC50DM : 5.915
NR-AR : 0.144
NR-AR-LBD: 0.002
NR-AhR : 0.011
NR-Aromatase : 0.105
NR-ER : 0.356
NR-ER-LBD : 0.07
NR-PPAR-gamma : 0.058
SR-ARE : 0.155
SR-ATAD5 : 0.007
SR-HSE : 0.33
SR-MMP : 0.01
SR-p53 : 0.007
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 : 5.128
t1/2 : 0.087
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