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Plant List having: 10,11-(E)-Dihydroatlantone | 1 | Begonia palmata |
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Details of : 10,11-(E)-Dihydroatlantone
Canonical Smiles : CC1=CCC(CC1)C(=CC(=O)C=C(C)C)C
Inchi Key : OJEFBZMKKJTKKK-RAXLEYEMSA-N
IUPAC : (5Z)-2-methyl-6-(4-methylcyclohex-3-en-1-yl)hepta-2,5-dien-4-one
Pubchem ID : 12299866
Smiles : CC(C)=CC(=O)C=C(C)C1CC=C(C)CC1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 218.17
Volume : 257.684
Density : 0.847
nHA : 1
nHD : 0
nRot : 3
nRing : 1
Max Ring : 6
nHet: 1
fChar : 0
nRig : 9
Flexibility : 0.333
Stereo Centers : 1
TPSA : 17.07
logS : -4.563
logP: 4.294
logD7.4 : 3.548
ABSORPTION
Caco-2 Permeability : -4.421
MDCK Permeability : 0.0000228524
Pgp-inhibitor : 0.545
Pgp-substrate : 0.016
HIA : 0.007
F20% : 0.048
F30% : 0.012
DISTRIBUTION
PPB : 0.978281
VD : 3.233
BBB Penetration : 0.147
Fu : 0.0267017
METABOLISM
CYP 1A2 inhibitor : 0.813
CYP 1A2 substrate : 0.924
CYP 2C19 inhibitor : 0.865
CYP 2C19 substrate : 0.893
CYP 2C9 inhibitor : 0.731
CYP 2C9 substrate : 0.575
CYP 2D6 inhibitor : 0.715
CYP 2D6 substrate : 0.385
CYP 3A4 inhibitor : 0.093
CYP 3A4 substrate : 0.375
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MEDICINAL CHEMISTRY
QED : 0.512
SAscore : 3.559
Fsp : 0.533
MCE-18 : 18.783
NPscore : 1.968
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 : 0.009
H-HT : 0.401
DILI : 0.019
AMES Toxicity : 0.008
Rat Oral Acute Toxicity : 0.021
FDAMDD : 0.822
Skin Sensitization : 0.954
Carcinogencity : 0.905
Eye Corrosion : 0.874
Eye Irritation : 0.973
Respiratory Toxicity : 0.926
Bioconcentration Factor : 2.353
IGC50 : 3.516
LC50FM : 4.315
LC50DM : 5.263
NR-AR : 0.017
NR-AR-LBD: 0.014
NR-AhR : 0.017
NR-Aromatase : 0.017
NR-ER : 0.187
NR-ER-LBD : 0.281
NR-PPAR-gamma : 0.015
SR-ARE : 0.066
SR-ATAD5 : 0.005
SR-HSE : 0.23
SR-MMP : 0.041
SR-p53 : 0.016
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 2
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 2
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 7.581
t1/2 : 0.664
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