Chemoinformaics analysis of 1,11-Dimethoxycanthin-6-One
Molecular Weight | 280.283 | nRot | 2 |
Heavy Atom Molecular Weight | 268.187 | nRig | 20 |
Exact Molecular Weight | 280.085 | nRing | 4 |
Solubility: LogS | -3.546 | nHRing | 3 |
Solubility: LogP | 2.234 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 33 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 3 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 16 |
No. of Oxygen atom | 3 | No. of Arom Bond | 19 |
nHA | 5 | APOL | 39.3275 |
nHD | 0 | BPOL | 19.2285 |
QED | 0.566 |
Synth | 2.554 |
Natural Product Likeliness | 0.188 |
NR-PPAR-gamma | 0.816 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.001 |
HIA | 0.011 |
CACO-2 | -4.725 |
MDCK | 0.0000209 |
BBB | 0.969 |
PPB | 0.888847 |
VDSS | 0.666 |
FU | 0.0744105 |
CYP1A2-inh | 0.989 |
CYP1A2-sub | 0.96 |
CYP2c19-inh | 0.78 |
CYP2c19-sub | 0.831 |
CYP2c9-inh | 0.731 |
CYP2c9-sub | 0.912 |
CYP2d6-inh | 0.291 |
CYP2d6-sub | 0.917 |
CYP3a4-inh | 0.754 |
CYP3a4-sub | 0.566 |
CL | 8.075 |
T12 | 0.638 |
hERG | 0.068 |
Ames | 0.943 |
ROA | 0.076 |
SkinSen | 0.07 |
Carcinogencity | 0.966 |
EI | 0.34 |
Respiratory | 0.84 |
NR-Aromatase | 0.173 |
Antiviral | Yes |
Prediction | 0.661284 |