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Plant Name |
Plant List having: 9,12-Linoleic Methyl Ester (Z, Z) | 1 | Cassia tora |
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Details of : 9,12-Linoleic Methyl Ester (Z, Z)
Canonical Smiles : CCCCC/C=CC/C=CCCCCCCCC(OC)=O
Inchi Key : WTTJVINHCBCLGX-NQLNTKRDSA-N
IUPAC :
Pubchem ID : CAS Number
112-63-0
Smiles : CCCCC/C=CC/C=CCCCCCCCC(=O)OC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 294.26
Volume : 346.851
Density : 0.848
nHA : 2
nHD : 0
nRot : 15
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 3
Flexibility : 5
Stereo Centers : 0
TPSA : 26.3
logS : -3.643
logP: 5.022
logD7.4 : 4.395
ABSORPTION
Caco-2 Permeability : -4.858
MDCK Permeability : 0.00004792
Pgp-inhibitor : 0.001
Pgp-substrate : 0
HIA : 0.059
F20% : 0.998
F30% : 1
DISTRIBUTION
PPB : 0.978753
VD : 2.86
BBB Penetration : 0.908
Fu : 0.016753
METABOLISM
CYP 1A2 inhibitor : 0.648
CYP 1A2 substrate : 0.621
CYP 2C19 inhibitor : 0.518
CYP 2C19 substrate : 0.182
CYP 2C9 inhibitor : 0.423
CYP 2C9 substrate : 0.951
CYP 2D6 inhibitor : 0.603
CYP 2D6 substrate : 0.87
CYP 3A4 inhibitor : 0.803
CYP 3A4 substrate : 0.121
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MEDICINAL CHEMISTRY
QED : 0.224
SAscore : 2.313
Fsp : 0.737
MCE-18 : 0
NPscore : 1.03
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 : 0.167
H-HT : 0.176
DILI : 0.037
AMES Toxicity : 0.225
Rat Oral Acute Toxicity : 0.036
FDAMDD : 0.117
Skin Sensitization : 0.961
Carcinogencity : 0.352
Eye Corrosion : 0.426
Eye Irritation : 0.474
Respiratory Toxicity : 0.775
Bioconcentration Factor : 1.766
IGC50 : 5.237
LC50FM : 3.351
LC50DM : 4.55
NR-AR : 0.009
NR-AR-LBD: 0.003
NR-AhR : 0.002
NR-Aromatase : 0.081
NR-ER : 0.184
NR-ER-LBD : 0.009
NR-PPAR-gamma : 0.311
SR-ARE : 0.249
SR-ATAD5 : 0.008
SR-HSE : 0.902
SR-MMP : 0.062
SR-p53 : 0.023
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 : 5.396
t1/2 : 0.913
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