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Details of : 1,3-Distearin
Canonical Smiles : CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)O
Inchi Key : IZHVBANLECCAGF-UHFFFAOYSA-N
IUPAC : (2-hydroxy-3-octadecanoyloxypropyl) octadecanoate
Pubchem ID : 101269
Smiles : CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 624.57
Volume : 721.778
Density : 0.865
nHA : 5
nHD : 1
nRot : 38
nRing : 0
Max Ring : 0
nHet: 5
fChar : 0
nRig : 2
Flexibility : 19
Stereo Centers : 0
TPSA : 72.83
logS : -6.628
logP: 13.152
logD7.4 : 5.251
ABSORPTION
Caco-2 Permeability : -5.267
MDCK Permeability : 0.00000304702
Pgp-inhibitor : 0
Pgp-substrate : 0.993
HIA : 0.005
F20% : 0.947
F30% : 1
DISTRIBUTION
PPB : 0.994427
VD : 1.975
BBB Penetration : 0.002
Fu : 0.00733709
METABOLISM
CYP 1A2 inhibitor : 0.025
CYP 1A2 substrate : 0.117
CYP 2C19 inhibitor : 0.089
CYP 2C19 substrate : 0.036
CYP 2C9 inhibitor : 0.018
CYP 2C9 substrate : 0.976
CYP 2D6 inhibitor : 0.051
CYP 2D6 substrate : 0.005
CYP 3A4 inhibitor : 0.172
CYP 3A4 substrate : 0.013
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MEDICINAL CHEMISTRY
QED : 0.055
SAscore : 2.28
Fsp : 0.949
MCE-18 : 0
NPscore : 0.263
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 : 0.514
H-HT : 0.006
DILI : 0.172
AMES Toxicity : 0.006
Rat Oral Acute Toxicity : 0.006
FDAMDD : 0.008
Skin Sensitization : 0.982
Carcinogencity : 0.028
Eye Corrosion : 0.029
Eye Irritation : 0.281
Respiratory Toxicity : 0.569
Bioconcentration Factor : 0.275
IGC50 : 7.009
LC50FM : 2.733
LC50DM : 6.256
NR-AR : 0.079
NR-AR-LBD: 0.002
NR-AhR : 0.004
NR-Aromatase : 0.103
NR-ER : 0.331
NR-ER-LBD : 0.025
NR-PPAR-gamma : 0.134
SR-ARE : 0.406
SR-ATAD5 : 0
SR-HSE : 0.848
SR-MMP : 0.005
SR-p53 : 0.006
Acute/Aquatic Toxicity Rule : 1
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 : 4.941
t1/2 : 0.056
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