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Plant Name |
Plant List having: 2,6,10,15,19,23-Hexamethyl-(All-E) | 1 | Manihot esculenta |
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Details of : 2,6,10,15,19,23-Hexamethyl-(All-E)
Canonical Smiles : CC(=CCCC(=CCCC(=CCCC=C(C)CCC=C(C)CCC(C(=C)C)O)C)C)C
Inchi Key : JLUBMMAQMKVTGL-RLROCYJYSA-N
IUPAC : (6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-1,6,10,14,18,22-hexaen-3-ol
Pubchem ID : 5366014
Smiles : CC(=CCCC(=CCCC(=CCCC=C(C)CCC=C(C)CCC(C(=C)C)O)C)C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 426.39
Volume : 520.407
Density : 0.819
nHA : 1
nHD : 1
nRot : 16
nRing : 0
Max Ring : 0
nHet: 1
fChar : 0
nRig : 6
Flexibility : 2.667
Stereo Centers : 1
TPSA : 20.23
logS : -5.387
logP: 10.539
logD7.4 : 5.897
ABSORPTION
Caco-2 Permeability : -4.707
MDCK Permeability : 0.0000102993
Pgp-inhibitor : 0.932
Pgp-substrate : 0.04
HIA : 0.007
F20% : 0.999
F30% : 0.998
DISTRIBUTION
PPB : 0.887273
VD : 8.515
BBB Penetration : 0.029
Fu : 0.0473096
METABOLISM
CYP 1A2 inhibitor : 0.301
CYP 1A2 substrate : 0.134
CYP 2C19 inhibitor : 0.208
CYP 2C19 substrate : 0.076
CYP 2C9 inhibitor : 0.518
CYP 2C9 substrate : 0.959
CYP 2D6 inhibitor : 0.026
CYP 2D6 substrate : 0.063
CYP 3A4 inhibitor : 0.58
CYP 3A4 substrate : 0.15
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MEDICINAL CHEMISTRY
QED : 0.192
SAscore : 3.729
Fsp : 0.6
MCE-18 : 7
NPscore : 1.721
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 : 0.197
H-HT : 0.981
DILI : 0.015
AMES Toxicity : 0
Rat Oral Acute Toxicity : 0.002
FDAMDD : 0.198
Skin Sensitization : 0.961
Carcinogencity : 0.333
Eye Corrosion : 0.003
Eye Irritation : 0.169
Respiratory Toxicity : 0.002
Bioconcentration Factor : 3.194
IGC50 : 3.993
LC50FM : 6.025
LC50DM : 6.136
NR-AR : 0.08
NR-AR-LBD: 0.004
NR-AhR : 0.011
NR-Aromatase : 0.154
NR-ER : 0.055
NR-ER-LBD : 0.615
NR-PPAR-gamma : 0.013
SR-ARE : 0.633
SR-ATAD5 : 0.003
SR-HSE : 0.62
SR-MMP : 0.798
SR-p53 : 0.008
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 : 10.714
t1/2 : 0.01
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