Chemoinformaics analysis of Methylophiopogonone A
Molecular Weight | 340.331 | nRot | 2 |
Heavy Atom Molecular Weight | 324.203 | nRig | 22 |
Exact Molecular Weight | 340.095 | nRing | 4 |
Solubility: LogS | -4.139 | nHRing | 2 |
Solubility: LogP | 3.698 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 41 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 19 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 6 | No. of Arom Bond | 17 |
nHA | 6 | APOL | 47.2107 |
nHD | 2 | BPOL | 22.1273 |
QED | 0.745 |
Synth | 2.732 |
Natural Product Likeliness | 1.182 |
NR-PPAR-gamma | 0.811 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.023 |
HIA | 0.005 |
CACO-2 | -4.793 |
MDCK | 0.0000179 |
BBB | 0.013 |
PPB | 1.00122 |
VDSS | 0.42 |
FU | 0.015268 |
CYP1A2-inh | 0.766 |
CYP1A2-sub | 0.344 |
CYP2c19-inh | 0.907 |
CYP2c19-sub | 0.071 |
CYP2c9-inh | 0.877 |
CYP2c9-sub | 0.677 |
CYP2d6-inh | 0.674 |
CYP2d6-sub | 0.423 |
CYP3a4-inh | 0.655 |
CYP3a4-sub | 0.293 |
CL | 13.516 |
T12 | 0.589 |
hERG | 0.008 |
Ames | 0.101 |
ROA | 0.465 |
SkinSen | 0.883 |
Carcinogencity | 0.839 |
EI | 0.664 |
Respiratory | 0.081 |
NR-Aromatase | 0.494 |
Antiviral | Yes |
Prediction | 0.791246 |