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Plant Name |
Plant List having: 2,6,10,14,18,22-Tetracosahexaene | 1 | Manihot esculenta |
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Details of : 2,6,10,14,18,22-Tetracosahexaene
Canonical Smiles : Cc=Cccc=Cccc=Cccc=Cccc=Cccc=Cc
Inchi Key : Runwdihbxbyuge-Nfhxaeklsa-N
IUPAC : (2E,6E,10E,14E,18E,22E)-Tetracosa-2,6,10,14,18,22-Hexaene
Pubchem ID : 57417215
Smiles : CC=CCCC=CCCC=CCCC=CCCC=CCCC=CC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 326.3
Volume : 407.841
Density : 0.8
nHA : 0
nHD : 0
nRot : 15
nRing : 0
Max Ring : 0
nHet: 0
fChar : 0
nRig : 6
Flexibility : 2.5
Stereo Centers : 0
TPSA : 0
logS : -6.926
logP: 8.543
logD7.4 : 5.338
ABSORPTION
Caco-2 Permeability : -4.533
MDCK Permeability : 0.00000702399
Pgp-inhibitor : 0
Pgp-substrate : 0.92
HIA : 0.005
F20% : 0
F30% : 0.869
DISTRIBUTION
PPB : 0.942508
VD : 3.284
BBB Penetration : 0.133
Fu : 0.020886
METABOLISM
CYP 1A2 inhibitor : 0.977
CYP 1A2 substrate : 0.126
CYP 2C19 inhibitor : 0.413
CYP 2C19 substrate : 0.055
CYP 2C9 inhibitor : 0.838
CYP 2C9 substrate : 0.947
CYP 2D6 inhibitor : 0.177
CYP 2D6 substrate : 0.72
CYP 3A4 inhibitor : 0.635
CYP 3A4 substrate : 0.051
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MEDICINAL CHEMISTRY
QED : 0.21
SAscore : 2.849
Fsp : 0.5
MCE-18 : 0
NPscore : 0.62
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.002
H-HT : 0
DILI : 0
AMES Toxicity : 0.029
Rat Oral Acute Toxicity : 0
FDAMDD : 0.022
Skin Sensitization : 0.991
Carcinogencity : 0.263
Eye Corrosion : 0.992
Eye Irritation : 0.99
Respiratory Toxicity : 0.007
Bioconcentration Factor : 3.032
IGC50 : 4.157
LC50FM : 5
LC50DM : 5.956
NR-AR : 0.021
NR-AR-LBD: 0.041
NR-AhR : 0.005
NR-Aromatase : 0.83
NR-ER : 0.094
NR-ER-LBD : 0.251
NR-PPAR-gamma : 0.506
SR-ARE : 0.561
SR-ATAD5 : 0.005
SR-HSE : 0.904
SR-MMP : 0.795
SR-p53 : 0.307
Acute/Aquatic Toxicity Rule : 1
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 : 11.378
t1/2 : 0.049
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