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Plant List having: glyceryl-1,2-dioctadec9,12-dienoate-3-octadec-9 enoate | 1 | Coriandum sativum |
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Details of : glyceryl-1,2-dioctadec9,12-dienoate-3-octadec-9 enoate
Canonical Smiles : CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC
Inchi Key : VVEBTVMJPTZDHO-XUVHLPINSA-N
IUPAC : 2,3-bis[[(9E,12E)-octadeca-9,12-dienoyl]oxy]propyl (E)-octadec-9-enoate
Pubchem ID : 6015477
Smiles : CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 880.75
Volume : 1026.08
Density : 0.858
nHA : 6
nHD : 0
nRot : 51
nRing : 0
Max Ring : 0
nHet: 6
fChar : 0
nRig : 8
Flexibility : 6.375
Stereo Centers : 1
TPSA : 78.9
logS : -7.816
logP: 16.868
logD7.4 : 7.017
ABSORPTION
Caco-2 Permeability : -4.8
MDCK Permeability : 0.00000598988
Pgp-inhibitor : 0
Pgp-substrate : 0.844
HIA : 0.029
F20% : 0.001
F30% : 0.737
DISTRIBUTION
PPB : 1.15735
VD : 4.153
BBB Penetration : 0
Fu : 0.00596203
METABOLISM
CYP 1A2 inhibitor : 0.017
CYP 1A2 substrate : 0.061
CYP 2C19 inhibitor : 0.067
CYP 2C19 substrate : 0.022
CYP 2C9 inhibitor : 0.022
CYP 2C9 substrate : 0.989
CYP 2D6 inhibitor : 0.006
CYP 2D6 substrate : 0.008
CYP 3A4 inhibitor : 0.195
CYP 3A4 substrate : 0.005
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MEDICINAL CHEMISTRY
QED : 0.026
SAscore : 3.731
Fsp : 0.772
MCE-18 : 4
NPscore : 0.477
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.081
H-HT : 0.001
DILI : 0.006
AMES Toxicity : 0.009
Rat Oral Acute Toxicity : 0
FDAMDD : 0.022
Skin Sensitization : 0.999
Carcinogencity : 0.208
Eye Corrosion : 0.964
Eye Irritation : 0.763
Respiratory Toxicity : 0.083
Bioconcentration Factor : 0.614
IGC50 : 7.207
LC50FM : 0.682
LC50DM : 6.485
NR-AR : 0.236
NR-AR-LBD: 0.019
NR-AhR : 0.003
NR-Aromatase : 0.086
NR-ER : 0.237
NR-ER-LBD : 0.007
NR-PPAR-gamma : 0.062
SR-ARE : 0.66
SR-ATAD5 : 0
SR-HSE : 0.957
SR-MMP : 0.278
SR-p53 : 0.028
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 : 5.049
t1/2 : 0.006
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