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Plant Name |
Plant List having: 10,11-(E)-6-Oxo-Dihydroatlantone | 1 | Begonia palmata |
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Details of : 10,11-(E)-6-Oxo-Dihydroatlantone
Canonical Smiles : CC1=CCC(CC1=O)C(=CC(=O)CC(C)C)C
Inchi Key : KXTCYNARSLCXMW-WQLSENKSSA-N
IUPAC : 2-methyl-5-[(Z)-6-methyl-4-oxohept-2-en-2-yl]cyclohex-2-en-1-one
Pubchem ID : 101289687
Smiles : Cc1ccc(C(C)CC(=O)CC(C)C)cc1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 234.16
Volume : 266.474
Density : 0.879
nHA : 2
nHD : 1
nRot : 5
nRing : 1
Max Ring : 6
nHet: 2
fChar : 0
nRig : 7
Flexibility : 0.714
Stereo Centers : 1
TPSA : 37.3
logS : -3.093
logP: 3.341
logD7.4 : 3.458
ABSORPTION
Caco-2 Permeability : -4.589
MDCK Permeability : 0.0000234417
Pgp-inhibitor : 0.512
Pgp-substrate : 0.004
HIA : 0.003
F20% : 0.711
F30% : 0.37
DISTRIBUTION
PPB : 0.886489
VD : 1.712
BBB Penetration : 0.562
Fu : 0.103049
METABOLISM
CYP 1A2 inhibitor : 0.736
CYP 1A2 substrate : 0.886
CYP 2C19 inhibitor : 0.881
CYP 2C19 substrate : 0.789
CYP 2C9 inhibitor : 0.84
CYP 2C9 substrate : 0.963
CYP 2D6 inhibitor : 0.209
CYP 2D6 substrate : 0.784
CYP 3A4 inhibitor : 0.391
CYP 3A4 substrate : 0.376
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MEDICINAL CHEMISTRY
QED : 0.841
SAscore : 2.729
Fsp : 0.533
MCE-18 : 18
NPscore : 0.824
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.012
H-HT : 0.29
DILI : 0.316
AMES Toxicity : 0.037
Rat Oral Acute Toxicity : 0.063
FDAMDD : 0.175
Skin Sensitization : 0.167
Carcinogencity : 0.156
Eye Corrosion : 0.031
Eye Irritation : 0.949
Respiratory Toxicity : 0.285
Bioconcentration Factor : 0.828
IGC50 : 3.989
LC50FM : 4.213
LC50DM : 4.846
NR-AR : 0.006
NR-AR-LBD: 0.003
NR-AhR : 0.078
NR-Aromatase : 0.022
NR-ER : 0.14
NR-ER-LBD : 0.08
NR-PPAR-gamma : 0.071
SR-ARE : 0.034
SR-ATAD5 : 0.005
SR-HSE : 0.048
SR-MMP : 0.772
SR-p53 : 0.013
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 15.6
t1/2 : 0.719
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