Canonical Smiles : CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
Inchi Key : DCXXMTOCNZCJGO-UHFFFAOYSA-N
IUPAC : 2,3-di(octadecanoyloxy)propyl octadecanoate
Pubchem ID : 11146
Smiles : CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 890.83
Volume : 1039.26
Density : 0.857
nHA : 6
nHD : 0
nRot : 56
nRing : 0
Max Ring : 0
nHet: 6
fChar : 0
nRig : 3
Flexibility : 18.667
Stereo Centers : 0
TPSA : 78.9
logS : -8.275
logP: 19.698
logD7.4 : 6.335
ABSORPTION
Caco-2 Permeability : -5.486
MDCK Permeability : 0.000000205846
Pgp-inhibitor : 0
Pgp-substrate : 0.003
HIA : 0.006
F20% : 0.948
F30% : 1
DISTRIBUTION
PPB : 1.0963
VD : 4.636
BBB Penetration : 0
Fu : 0.00255292
METABOLISM
CYP 1A2 inhibitor : 0.003
CYP 1A2 substrate : 0.07
CYP 2C19 inhibitor : 0.042
CYP 2C19 substrate : 0.025
CYP 2C9 inhibitor : 0.002
CYP 2C9 substrate : 0.988
CYP 2D6 inhibitor : 0.004
CYP 2D6 substrate : 0
CYP 3A4 inhibitor : 0.065
CYP 3A4 substrate : 0.003
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MEDICINAL CHEMISTRY
QED : 0.034
SAscore : 2.687
Fsp : 0.947
MCE-18 : 0
NPscore : 0.21
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.288
H-HT : 0.004
DILI : 0.384
AMES Toxicity : 0.005
Rat Oral Acute Toxicity : 0.002
FDAMDD : 0.007
Skin Sensitization : 0.995
Carcinogencity : 0.017
Eye Corrosion : 0.948
Eye Irritation : 0.919
Respiratory Toxicity : 0.193
Bioconcentration Factor : -0.969
IGC50 : 8.551
LC50FM : 1.219
LC50DM : 6.61
NR-AR : 0.046
NR-AR-LBD: 0.002
NR-AhR : 0.001
NR-Aromatase : 0.013
NR-ER : 0.312
NR-ER-LBD : 0.118
NR-PPAR-gamma : 0.01
SR-ARE : 0.16
SR-ATAD5 : 0
SR-HSE : 0.62
SR-MMP : 0
SR-p53 : 0
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 : 4.178
t1/2 : 0.004
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