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Details of : n-hexadecanyl linoleate
Canonical Smiles : C(CCCCCCCC=C/CC=C/CCCCC)(=O)OCCCCCCCCCCCCCCCC
Inchi Key : MJCPRFASSBVGQD-OHNCOSGTSA-N
IUPAC :
Pubchem ID : Opsin
Smiles : CCCCC/C=CC/C=CCCCCCCCC(=O)OCCCCCCCCCCCCCCCC
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 504.49
Volume : 606.291
Density : 0.832
nHA : 2
nHD : 0
nRot : 30
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 3
Flexibility : 10
Stereo Centers : 0
TPSA : 26.3
logS : -2.896
logP: 11.251
logD7.4 : 5.534
ABSORPTION
Caco-2 Permeability : -5.137
MDCK Permeability : 0.00001244
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.161
F20% : 0.986
F30% : 1
DISTRIBUTION
PPB : 1.02474
VD : 5.004
BBB Penetration : 0.004
Fu : 0.00452758
METABOLISM
CYP 1A2 inhibitor : 0.04
CYP 1A2 substrate : 0.14
CYP 2C19 inhibitor : 0.119
CYP 2C19 substrate : 0.044
CYP 2C9 inhibitor : 0.039
CYP 2C9 substrate : 0.976
CYP 2D6 inhibitor : 0.241
CYP 2D6 substrate : 0.211
CYP 3A4 inhibitor : 0.261
CYP 3A4 substrate : 0.03
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MEDICINAL CHEMISTRY
QED : 0.057
SAscore : 2.453
Fsp : 0.853
MCE-18 : 0
NPscore : 0.575
Lipinski Rule : Rejected
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.819
H-HT : 0.067
DILI : 0.044
AMES Toxicity : 0.083
Rat Oral Acute Toxicity : 0.038
FDAMDD : 0.054
Skin Sensitization : 0.985
Carcinogencity : 0.046
Eye Corrosion : 0.412
Eye Irritation : 0.901
Respiratory Toxicity : 0.92
Bioconcentration Factor : 0.633
IGC50 : 6.666
LC50FM : 2.2
LC50DM : 6.238
NR-AR : 0.003
NR-AR-LBD: 0.003
NR-AhR : 0.003
NR-Aromatase : 0.143
NR-ER : 0.339
NR-ER-LBD : 0.044
NR-PPAR-gamma : 0.061
SR-ARE : 0.329
SR-ATAD5 : 0.002
SR-HSE : 0.928
SR-MMP : 0.039
SR-p53 : 0.004
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 : 3.837
t1/2 : 0.32
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