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Plant Name |
Plant List having: 1,11-Dimethoxycanthin-6-One | 1 | Begonia palmata |
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Details of : 1,11-Dimethoxycanthin-6-One
Canonical Smiles : Coc1=Cc=Cc2=C1C3=C4N2C(=O)C=Cc4=Nc=C3Oc
Inchi Key : Vgxiczifuhmpms-Uhfffaoysa-N
IUPAC : 8,11-Dimethoxy-1,6-Diazatetracyclo[7.6.1.05,16.010,15]Hexadeca-3,5(16),6,8,10,12,14-Heptaen-2-One
Pubchem ID : 190613
Smiles : COc1cccc2c1c1c(OC)cnc3ccc(=O)n2c31
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 280.08
Volume : 278.339
Density : 1.006
nHA : 5
nHD : 0
nRot : 2
nRing : 4
Max Ring : 15
nHet: 5
fChar : 0
nRig : 20
Flexibility : 0.1
Stereo Centers : 0
TPSA : 52.83
logS : -3.546
logP: 2.234
logD7.4 : 2.51
ABSORPTION
Caco-2 Permeability : -4.725
MDCK Permeability : 0.0000209462
Pgp-inhibitor : 0.003
Pgp-substrate : 0.001
HIA : 0.011
F20% : 0.005
F30% : 0.042
DISTRIBUTION
PPB : 0.888847
VD : 0.666
BBB Penetration : 0.969
Fu : 0.0744105
METABOLISM
CYP 1A2 inhibitor : 0.989
CYP 1A2 substrate : 0.96
CYP 2C19 inhibitor : 0.78
CYP 2C19 substrate : 0.831
CYP 2C9 inhibitor : 0.731
CYP 2C9 substrate : 0.912
CYP 2D6 inhibitor : 0.291
CYP 2D6 substrate : 0.917
CYP 3A4 inhibitor : 0.754
CYP 3A4 substrate : 0.566
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MEDICINAL CHEMISTRY
QED : 0.566
SAscore : 2.554
Fsp : 0.125
MCE-18 : 21
NPscore : 0.188
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.068
H-HT : 0.262
DILI : 0.605
AMES Toxicity : 0.943
Rat Oral Acute Toxicity : 0.076
FDAMDD : 0.923
Skin Sensitization : 0.07
Carcinogencity : 0.966
Eye Corrosion : 0.004
Eye Irritation : 0.34
Respiratory Toxicity : 0.84
Bioconcentration Factor : 2.419
IGC50 : 4.178
LC50FM : 5.523
LC50DM : 6.418
NR-AR : 0.008
NR-AR-LBD: 0.039
NR-AhR : 0.959
NR-Aromatase : 0.173
NR-ER : 0.076
NR-ER-LBD : 0.435
NR-PPAR-gamma : 0.816
SR-ARE : 0.843
SR-ATAD5 : 0.616
SR-HSE : 0.164
SR-MMP : 0.63
SR-p53 : 0.89
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 4
Non Genotoxic Carcinogenicity Rule : 2
Skin Sensitization Rule : 0
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 8.075
t1/2 : 0.638
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