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Plant Name |
Plant List having: Cis-9,12,15-Linolenic-Acid | 1 | Paederia foetida |
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Details of : Cis-9,12,15-Linolenic-Acid
Canonical Smiles : CCC=CCC=CCC=CCCCCCCCC(=O)O
Inchi Key : DTOSIQBPPRVQHS-PDBXOOCHSA-N
IUPAC : (9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid
Pubchem ID : 5280934
Smiles : CCC=CCC=CCC=CCCCCCCCC(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 278.22
Volume : 326.919
Density : 0.851
nHA : 2
nHD : 1
nRot : 13
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 4
Flexibility : 3.25
Stereo Centers : 0
TPSA : 37.3
logS : -4.973
logP: 6.156
logD7.4 : 3.69
ABSORPTION
Caco-2 Permeability : -4.631
MDCK Permeability : 0.00000526275
Pgp-inhibitor : 0
Pgp-substrate : 0.002
HIA : 0.007
F20% : 0.003
F30% : 0.849
DISTRIBUTION
PPB : 0.971188
VD : 0.594
BBB Penetration : 0.295
Fu : 0.0233636
METABOLISM
CYP 1A2 inhibitor : 0.11
CYP 1A2 substrate : 0.156
CYP 2C19 inhibitor : 0.03
CYP 2C19 substrate : 0.065
CYP 2C9 inhibitor : 0.282
CYP 2C9 substrate : 0.986
CYP 2D6 inhibitor : 0.006
CYP 2D6 substrate : 0.122
CYP 3A4 inhibitor : 0.122
CYP 3A4 substrate : 0.024
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MEDICINAL CHEMISTRY
QED : 0.348
SAscore : 2.589
Fsp : 0.611
MCE-18 : 0
NPscore : 1.358
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 : 0.001
H-HT : 0.006
DILI : 0.007
AMES Toxicity : 0.113
Rat Oral Acute Toxicity : 0.005
FDAMDD : 0.017
Skin Sensitization : 0.965
Carcinogencity : 0.106
Eye Corrosion : 0.987
Eye Irritation : 0.987
Respiratory Toxicity : 0.674
Bioconcentration Factor : 0.512
IGC50 : 3.625
LC50FM : 4.821
LC50DM : 4.084
NR-AR : 0.785
NR-AR-LBD: 0.042
NR-AhR : 0.011
NR-Aromatase : 0.077
NR-ER : 0.117
NR-ER-LBD : 0.068
NR-PPAR-gamma : 0.982
SR-ARE : 0.381
SR-ATAD5 : 0.005
SR-HSE : 0.662
SR-MMP : 0.223
SR-p53 : 0.033
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 : 4.877
t1/2 : 0.71
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