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Details of : Hexadecyl docosanoate
Canonical Smiles : CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC
Inchi Key : UEDYHQHDUXDFGA-UHFFFAOYSA-N
IUPAC : hexadecyl docosanoate
Pubchem ID : 162506
Smiles : CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 564.58
Volume : 680.748
Density : 0.829
nHA : 2
nHD : 0
nRot : 36
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 1
Flexibility : 36
Stereo Centers : 0
TPSA : 26.3
logS : -8.287
logP: 15.418
logD7.4 : 5.394
ABSORPTION
Caco-2 Permeability : -5.487
MDCK Permeability : 0.00000129207
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.004
F20% : 0.147
F30% : 1
DISTRIBUTION
PPB : 1.0284
VD : 5.016
BBB Penetration : 0.001
Fu : 0.00532617
METABOLISM
CYP 1A2 inhibitor : 0.017
CYP 1A2 substrate : 0.1
CYP 2C19 inhibitor : 0.079
CYP 2C19 substrate : 0.041
CYP 2C9 inhibitor : 0.009
CYP 2C9 substrate : 0.978
CYP 2D6 inhibitor : 0.015
CYP 2D6 substrate : 0.005
CYP 3A4 inhibitor : 0.117
CYP 3A4 substrate : 0.007
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MEDICINAL CHEMISTRY
QED : 0.056
SAscore : 1.974
Fsp : 0.974
MCE-18 : 0
NPscore : 0.098
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 : 0.679
H-HT : 0.003
DILI : 0.475
AMES Toxicity : 0.005
Rat Oral Acute Toxicity : 0.005
FDAMDD : 0.014
Skin Sensitization : 0.988
Carcinogencity : 0.013
Eye Corrosion : 0.967
Eye Irritation : 0.913
Respiratory Toxicity : 0.377
Bioconcentration Factor : 0.442
IGC50 : 7.401
LC50FM : 3.669
LC50DM : 6.49
NR-AR : 0.022
NR-AR-LBD: 0.002
NR-AhR : 0.005
NR-Aromatase : 0.044
NR-ER : 0.344
NR-ER-LBD : 0.22
NR-PPAR-gamma : 0.021
SR-ARE : 0.202
SR-ATAD5 : 0.002
SR-HSE : 0.389
SR-MMP : 0.001
SR-p53 : 0.001
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 : 4.56
t1/2 : 0.005
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