Canonical Smiles : CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC
Inchi Key : BILPUZXRUDPOOF-UHFFFAOYSA-N
IUPAC : octadecyl hexadecanoate
Pubchem ID : 75778
Smiles : CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 508.52
Volume : 611.564
Density : 0.832
nHA : 2
nHD : 0
nRot : 32
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 1
Flexibility : 32
Stereo Centers : 0
TPSA : 26.3
logS : -8.038
logP: 13.851
logD7.4 : 5.207
ABSORPTION
Caco-2 Permeability : -5.335
MDCK Permeability : 0.0000024237
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.003
F20% : 0.251
F30% : 1
DISTRIBUTION
PPB : 1.00497
VD : 4.46
BBB Penetration : 0.002
Fu : 0.00704453
METABOLISM
CYP 1A2 inhibitor : 0.028
CYP 1A2 substrate : 0.115
CYP 2C19 inhibitor : 0.1
CYP 2C19 substrate : 0.043
CYP 2C9 inhibitor : 0.016
CYP 2C9 substrate : 0.971
CYP 2D6 inhibitor : 0.038
CYP 2D6 substrate : 0.008
CYP 3A4 inhibitor : 0.153
CYP 3A4 substrate : 0.011
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MEDICINAL CHEMISTRY
QED : 0.069
SAscore : 1.92
Fsp : 0.971
MCE-18 : 0
NPscore : 0.108
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 : 0.647
H-HT : 0.004
DILI : 0.436
AMES Toxicity : 0.004
Rat Oral Acute Toxicity : 0.008
FDAMDD : 0.012
Skin Sensitization : 0.984
Carcinogencity : 0.018
Eye Corrosion : 0.958
Eye Irritation : 0.914
Respiratory Toxicity : 0.495
Bioconcentration Factor : 0.713
IGC50 : 7.011
LC50FM : 4.029
LC50DM : 6.452
NR-AR : 0.039
NR-AR-LBD: 0.002
NR-AhR : 0.006
NR-Aromatase : 0.064
NR-ER : 0.347
NR-ER-LBD : 0.178
NR-PPAR-gamma : 0.032
SR-ARE : 0.217
SR-ATAD5 : 0.003
SR-HSE : 0.377
SR-MMP : 0.002
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 : 4.669
t1/2 : 0.012
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