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Plant Name |
Plant List having: 2-Hepten-4-one, 2-methyl-6-(4-methylphenyl)- | 1 | Curcuma zeodaria |
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Details of : 2-Hepten-4-one, 2-methyl-6-(4-methylphenyl)-
Canonical Smiles : CC1=CC=C(C=C1)C(C)CC(=O)C=C(C)C
Inchi Key : NAAJVHHFAXWBOK-UHFFFAOYSA-N
IUPAC : 2-methyl-6-(4-methylphenyl)hept-2-en-4-one
Pubchem ID : 558221
Smiles : CC1=CC=C(C=C1)C(C)CC(=O)C=C(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 216.15
Volume : 255.048
Density : 0.847
nHA : 1
nHD : 0
nRot : 4
nRing : 1
Max Ring : 6
nHet: 1
fChar : 0
nRig : 8
Flexibility : 0.5
Stereo Centers : 1
TPSA : 17.07
logS : -4.617
logP: 4.11
logD7.4 : 3.748
ABSORPTION
Caco-2 Permeability : -4.536
MDCK Permeability : 0.0000165915
Pgp-inhibitor : 0.766
Pgp-substrate : 0.002
HIA : 0.003
F20% : 0.135
F30% : 0.059
DISTRIBUTION
PPB : 0.946944
VD : 0.706
BBB Penetration : 0.202
Fu : 0.0420524
METABOLISM
CYP 1A2 inhibitor : 0.832
CYP 1A2 substrate : 0.957
CYP 2C19 inhibitor : 0.939
CYP 2C19 substrate : 0.909
CYP 2C9 inhibitor : 0.876
CYP 2C9 substrate : 0.881
CYP 2D6 inhibitor : 0.234
CYP 2D6 substrate : 0.871
CYP 3A4 inhibitor : 0.366
CYP 3A4 substrate : 0.729
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MEDICINAL CHEMISTRY
QED : 0.695
SAscore : 2.637
Fsp : 0.4
MCE-18 : 16
NPscore : 0.666
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.021
H-HT : 0.292
DILI : 0.259
AMES Toxicity : 0.015
Rat Oral Acute Toxicity : 0.029
FDAMDD : 0.73
Skin Sensitization : 0.925
Carcinogencity : 0.475
Eye Corrosion : 0.638
Eye Irritation : 0.985
Respiratory Toxicity : 0.769
Bioconcentration Factor : 1.553
IGC50 : 3.995
LC50FM : 4.57
LC50DM : 4.294
NR-AR : 0.009
NR-AR-LBD: 0.003
NR-AhR : 0.004
NR-Aromatase : 0.007
NR-ER : 0.202
NR-ER-LBD : 0.024
NR-PPAR-gamma : 0.008
SR-ARE : 0.035
SR-ATAD5 : 0.004
SR-HSE : 0.052
SR-MMP : 0.015
SR-p53 : 0.013
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 2
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 3
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 10.658
t1/2 : 0.371
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