Chemoinformaics analysis of Virgaureasaponin 2
Molecular Weight | 1399.53 | nRot | 15 |
Heavy Atom Molecular Weight | 1292.68 | nRig | 63 |
Exact Molecular Weight | 1398.67 | nRing | 11 |
Solubility: LogS | -2.448 | nHRing | 6 |
Solubility: LogP | 0.767 | No. of Aliphatic Rings | 11 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 203 | No. of Aliphatic Hetero Cycles | 6 |
No. of Heavy Atom | 97 | No. of Aromatic Carbocycles | 0 |
nHetero | 32 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 106 | No. of Saturated Hetero Cycles | 6 |
No. of Carbon atom | 65 | No. of Saturated Rings | 10 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 32 | No. of Arom Bond | 0 |
nHA | 32 | APOL | 204.894 |
nHD | 19 | BPOL | 128.04 |
QED | 0.041 |
Synth | 7.902 |
Natural Product Likeliness | 1.913 |
NR-PPAR-gamma | 0.014 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 1 |
HIA | 1 |
CACO-2 | -6.405 |
MDCK | 0.000919841 |
BBB | 0.234 |
PPB | 0.512997 |
VDSS | -0.272 |
FU | 0.238937 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.042 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.06 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.001 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.027 |
CYP3a4-inh | 0.041 |
CYP3a4-sub | 0 |
CL | -0.89 |
T12 | 0.754 |
hERG | 0.136 |
Ames | 0.054 |
ROA | 0.091 |
SkinSen | 0.177 |
Carcinogencity | 0.009 |
EI | 0.006 |
Respiratory | 0.832 |
NR-Aromatase | 0.677 |
Antiviral | Yes |
Prediction | 0.818507 |