Canonical Smiles : CCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCC=CCC=CCC=CCC
Inchi Key : SQAMASKSVQRATP-CEZMLZNASA-N
IUPAC : [(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] nonadecanoate
Pubchem ID : 157010354
Smiles : CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 868.75
Volume : 1011.42
Density : 0.859
nHA : 6
nHD : 0
nRot : 51
nRing : 0
Max Ring : 0
nHet: 6
fChar : 0
nRig : 7
Flexibility : 7.286
Stereo Centers : 1
TPSA : 78.9
logS : -7.864
logP: 17.007
logD7.4 : 6.674
ABSORPTION
Caco-2 Permeability : -4.938
MDCK Permeability : 0.00000350831
Pgp-inhibitor : 0
Pgp-substrate : 0.65
HIA : 0.013
F20% : 0.006
F30% : 0.96
DISTRIBUTION
PPB : 1.13903
VD : 4.044
BBB Penetration : 0
Fu : 0.0056915
METABOLISM
CYP 1A2 inhibitor : 0.013
CYP 1A2 substrate : 0.064
CYP 2C19 inhibitor : 0.064
CYP 2C19 substrate : 0.022
CYP 2C9 inhibitor : 0.016
CYP 2C9 substrate : 0.989
CYP 2D6 inhibitor : 0.009
CYP 2D6 substrate : 0.006
CYP 3A4 inhibitor : 0.165
CYP 3A4 substrate : 0.006
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MEDICINAL CHEMISTRY
QED : 0.026
SAscore : 3.692
Fsp : 0.804
MCE-18 : 4
NPscore : 0.563
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 : 0.122
H-HT : 0.003
DILI : 0.013
AMES Toxicity : 0.009
Rat Oral Acute Toxicity : 0
FDAMDD : 0.022
Skin Sensitization : 0.998
Carcinogencity : 0.159
Eye Corrosion : 0.96
Eye Irritation : 0.785
Respiratory Toxicity : 0.117
Bioconcentration Factor : 0.509
IGC50 : 7.407
LC50FM : 0.788
LC50DM : 6.502
NR-AR : 0.365
NR-AR-LBD: 0.013
NR-AhR : 0.002
NR-Aromatase : 0.067
NR-ER : 0.233
NR-ER-LBD : 0.006
NR-PPAR-gamma : 0.057
SR-ARE : 0.592
SR-ATAD5 : 0
SR-HSE : 0.935
SR-MMP : 0.122
SR-p53 : 0.01
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 : 4.933
t1/2 : 0.006
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