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Details of : n-hexadecanyl oleate
Canonical Smiles : C(CCCCCCCC=C/CCCCCCCC)(=O)OCCCCCCCCCCCCCCCC
Inchi Key : JYTMDBGMUIAIQH-ZPHPHTNESA-N
IUPAC :
Pubchem ID : Opsin
Smiles : CCCCCCCC/C=CCCCCCCCC(=O)OCCCCCCCCCCCCCCCC
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 506.51
Volume : 608.927
Density : 0.832
nHA : 2
nHD : 0
nRot : 31
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 2
Flexibility : 15.5
Stereo Centers : 0
TPSA : 26.3
logS : -5.661
logP: 12.553
logD7.4 : 5.373
ABSORPTION
Caco-2 Permeability : -5.215
MDCK Permeability : 0.00000559566
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.013
F20% : 0.732
F30% : 1
DISTRIBUTION
PPB : 1.02326
VD : 4.804
BBB Penetration : 0.002
Fu : 0.00517807
METABOLISM
CYP 1A2 inhibitor : 0.033
CYP 1A2 substrate : 0.126
CYP 2C19 inhibitor : 0.106
CYP 2C19 substrate : 0.044
CYP 2C9 inhibitor : 0.025
CYP 2C9 substrate : 0.972
CYP 2D6 inhibitor : 0.086
CYP 2D6 substrate : 0.035
CYP 3A4 inhibitor : 0.196
CYP 3A4 substrate : 0.018
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MEDICINAL CHEMISTRY
QED : 0.055
SAscore : 2.242
Fsp : 0.912
MCE-18 : 0
NPscore : 0.399
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 : 0.837
H-HT : 0.01
DILI : 0.135
AMES Toxicity : 0.009
Rat Oral Acute Toxicity : 0.015
FDAMDD : 0.021
Skin Sensitization : 0.985
Carcinogencity : 0.026
Eye Corrosion : 0.775
Eye Irritation : 0.933
Respiratory Toxicity : 0.624
Bioconcentration Factor : 0.658
IGC50 : 6.809
LC50FM : 2.849
LC50DM : 6.429
NR-AR : 0.012
NR-AR-LBD: 0.002
NR-AhR : 0.004
NR-Aromatase : 0.093
NR-ER : 0.348
NR-ER-LBD : 0.126
NR-PPAR-gamma : 0.031
SR-ARE : 0.227
SR-ATAD5 : 0.005
SR-HSE : 0.739
SR-MMP : 0.007
SR-p53 : 0.002
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 : 4.159
t1/2 : 0.098
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