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Plant Name |
Plant List having: 14, 17- Octadecadienoic acid Methyl Ester | 1 | Cassia tora |
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Details of : 14, 17- Octadecadienoic acid Methyl Ester
Canonical Smiles : COC(=O)CCCCCCCCCCCCC=CCC=C
Inchi Key : DQNIXBPAQPTTRP-AATRIKPKSA-N
IUPAC : methyl (14E)-octadeca-14,17-dienoate
Pubchem ID : 5365751
Smiles : C=CCC=CCCCCCCCCCCCCC(=O)OC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 294.26
Volume : 346.851
Density : 0.848
nHA : 2
nHD : 0
nRot : 16
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 3
Flexibility : 5.333
Stereo Centers : 0
TPSA : 26.3
logS : -6.529
logP: 7.138
logD7.4 : 4.324
ABSORPTION
Caco-2 Permeability : -4.663
MDCK Permeability : 0.0000205135
Pgp-inhibitor : 0.005
Pgp-substrate : 0.001
HIA : 0.009
F20% : 0.041
F30% : 0.795
DISTRIBUTION
PPB : 0.984757
VD : 1.145
BBB Penetration : 0.795
Fu : 0.0151241
METABOLISM
CYP 1A2 inhibitor : 0.829
CYP 1A2 substrate : 0.185
CYP 2C19 inhibitor : 0.544
CYP 2C19 substrate : 0.065
CYP 2C9 inhibitor : 0.452
CYP 2C9 substrate : 0.941
CYP 2D6 inhibitor : 0.204
CYP 2D6 substrate : 0.295
CYP 3A4 inhibitor : 0.804
CYP 3A4 substrate : 0.076
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MEDICINAL CHEMISTRY
QED : 0.211
SAscore : 2.306
Fsp : 0.737
MCE-18 : 0
NPscore : 1.19
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.082
H-HT : 0.021
DILI : 0.032
AMES Toxicity : 0.043
Rat Oral Acute Toxicity : 0.02
FDAMDD : 0.029
Skin Sensitization : 0.977
Carcinogencity : 0.413
Eye Corrosion : 0.968
Eye Irritation : 0.975
Respiratory Toxicity : 0.908
Bioconcentration Factor : 2.613
IGC50 : 5.155
LC50FM : 5.639
LC50DM : 5.089
NR-AR : 0.652
NR-AR-LBD: 0.004
NR-AhR : 0.011
NR-Aromatase : 0.025
NR-ER : 0.176
NR-ER-LBD : 0.009
NR-PPAR-gamma : 0.335
SR-ARE : 0.097
SR-ATAD5 : 0.007
SR-HSE : 0.738
SR-MMP : 0.099
SR-p53 : 0.034
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 : 1
EXCRETION
CL : 5.922
t1/2 : 0.31
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