Chemoinformaics analysis of Withanolide B
Molecular Weight | 454.607 | nRot | 2 |
Heavy Atom Molecular Weight | 416.303 | nRig | 30 |
Exact Molecular Weight | 454.272 | nRing | 6 |
Solubility: LogS | -4.761 | nHRing | 2 |
Solubility: LogP | 4.662 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 71 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 38 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 28 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 76.1081 |
nHD | 1 | BPOL | 43.3299 |
QED | 0.381 |
Synth | 5.432 |
Natural Product Likeliness | 3.216 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.999 |
Pgp-sub | 0.059 |
HIA | 0.011 |
CACO-2 | -4.773 |
MDCK | 0.0000251 |
BBB | 0.89 |
PPB | 0.91458 |
VDSS | 1.725 |
FU | 0.0653391 |
CYP1A2-inh | 0.091 |
CYP1A2-sub | 0.487 |
CYP2c19-inh | 0.846 |
CYP2c19-sub | 0.793 |
CYP2c9-inh | 0.851 |
CYP2c9-sub | 0.096 |
CYP2d6-inh | 0.19 |
CYP2d6-sub | 0.245 |
CYP3a4-inh | 0.908 |
CYP3a4-sub | 0.652 |
CL | 9.917 |
T12 | 0.689 |
hERG | 0.506 |
Ames | 0.023 |
ROA | 0.514 |
SkinSen | 0.61 |
Carcinogencity | 0.636 |
EI | 0.211 |
Respiratory | 0.968 |
NR-Aromatase | 0.622 |
Antiviral | Yes |
Prediction | 0.815374 |