Chemoinformaics analysis of Withanolide S
Molecular Weight | 504.62 | nRot | 2 |
Heavy Atom Molecular Weight | 464.3 | nRig | 28 |
Exact Molecular Weight | 504.272 | nRing | 5 |
Solubility: LogS | -3.888 | nHRing | 1 |
Solubility: LogP | 1.714 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 76 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 36 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 40 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 28 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 8 | No. of Arom Bond | 0 |
nHA | 8 | APOL | 79.8477 |
nHD | 5 | BPOL | 43.6003 |
QED | 0.282 |
Synth | 5.633 |
Natural Product Likeliness | 3.108 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.057 |
Pgp-sub | 0.987 |
HIA | 0.037 |
CACO-2 | -5.312 |
MDCK | 0.00000776 |
BBB | 0.899 |
PPB | 0.321643 |
VDSS | 0.45 |
FU | 0.283546 |
CYP1A2-inh | 0.01 |
CYP1A2-sub | 0.831 |
CYP2c19-inh | 0.036 |
CYP2c19-sub | 0.595 |
CYP2c9-inh | 0.052 |
CYP2c9-sub | 0.075 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.044 |
CYP3a4-inh | 0.618 |
CYP3a4-sub | 0.819 |
CL | 2.193 |
T12 | 0.71 |
hERG | 0.054 |
Ames | 0.057 |
ROA | 0.919 |
SkinSen | 0.235 |
Carcinogencity | 0.98 |
EI | 0.026 |
Respiratory | 0.953 |
NR-Aromatase | 0.97 |
Antiviral | Yes |
Prediction | 0.70753 |