Chemoinformaics analysis of Ponganone XI
Molecular Weight | 292.29 | nRot | 2 |
Heavy Atom Molecular Weight | 280.194 | nRig | 22 |
Exact Molecular Weight | 292.074 | nRing | 4 |
Solubility: LogS | -5.013 | nHRing | 2 |
Solubility: LogP | 4.098 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 34 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 19 |
No. of Oxygen atom | 4 | No. of Arom Bond | 21 |
nHA | 4 | APOL | 41.2695 |
nHD | 0 | BPOL | 18.1145 |
QED | 0.555 |
Synth | 2.259 |
Natural Product Likeliness | 0.784 |
NR-PPAR-gamma | 0.4 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.996 |
Pgp-sub | 0.021 |
HIA | 0.004 |
CACO-2 | -4.741 |
MDCK | 0.0000225 |
BBB | 0.017 |
PPB | 0.943006 |
VDSS | 0.548 |
FU | 0.0519459 |
CYP1A2-inh | 0.968 |
CYP1A2-sub | 0.723 |
CYP2c19-inh | 0.911 |
CYP2c19-sub | 0.069 |
CYP2c9-inh | 0.738 |
CYP2c9-sub | 0.879 |
CYP2d6-inh | 0.469 |
CYP2d6-sub | 0.601 |
CYP3a4-inh | 0.445 |
CYP3a4-sub | 0.183 |
CL | 3.773 |
T12 | 0.251 |
hERG | 0.073 |
Ames | 0.282 |
ROA | 0.37 |
SkinSen | 0.125 |
Carcinogencity | 0.705 |
EI | 0.694 |
Respiratory | 0.6 |
NR-Aromatase | 0.882 |
Antiviral | Yes |
Prediction | 0.626396 |