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Plant Name |
Plant List having: 9, 12, 15-Octadecatrienoic acid Methyl Ester | 1 | Cassia tora |
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Details of : 9, 12, 15-Octadecatrienoic acid Methyl Ester
Canonical Smiles : CCC=CCC=CCC=CCCCCCCCC(=O)OC
Inchi Key : DVWSXZIHSUZZKJ-UHFFFAOYSA-N
IUPAC : methyl octadeca-9,12,15-trienoate
Pubchem ID : 9316
Smiles : CCC=CCC=CCC=CCCCCCCCC(=O)OC
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 292.24
Volume : 344.215
Density : 0.849
nHA : 2
nHD : 0
nRot : 14
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 4
Flexibility : 3.5
Stereo Centers : 0
TPSA : 26.3
logS : -5.994
logP: 6.413
logD7.4 : 4.721
ABSORPTION
Caco-2 Permeability : -4.503
MDCK Permeability : 0.0000269291
Pgp-inhibitor : 0
Pgp-substrate : 0.019
HIA : 0.008
F20% : 0.002
F30% : 0.913
DISTRIBUTION
PPB : 0.955291
VD : 2.169
BBB Penetration : 0.317
Fu : 0.0253442
METABOLISM
CYP 1A2 inhibitor : 0.964
CYP 1A2 substrate : 0.161
CYP 2C19 inhibitor : 0.646
CYP 2C19 substrate : 0.065
CYP 2C9 inhibitor : 0.83
CYP 2C9 substrate : 0.944
CYP 2D6 inhibitor : 0.119
CYP 2D6 substrate : 0.175
CYP 3A4 inhibitor : 0.751
CYP 3A4 substrate : 0.08
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MEDICINAL CHEMISTRY
QED : 0.245
SAscore : 2.595
Fsp : 0.632
MCE-18 : 0
NPscore : 1.193
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.013
H-HT : 0.006
DILI : 0.016
AMES Toxicity : 0.114
Rat Oral Acute Toxicity : 0.004
FDAMDD : 0.028
Skin Sensitization : 0.978
Carcinogencity : 0.711
Eye Corrosion : 0.973
Eye Irritation : 0.955
Respiratory Toxicity : 0.806
Bioconcentration Factor : 2.168
IGC50 : 4.422
LC50FM : 4.927
LC50DM : 4.923
NR-AR : 0.845
NR-AR-LBD: 0.021
NR-AhR : 0.007
NR-Aromatase : 0.257
NR-ER : 0.066
NR-ER-LBD : 0.008
NR-PPAR-gamma : 0.476
SR-ARE : 0.149
SR-ATAD5 : 0.007
SR-HSE : 0.725
SR-MMP : 0.341
SR-p53 : 0.039
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 : 10.022
t1/2 : 0.429
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