Chemoinformaics analysis of Virgaureasaponin 3
Molecular Weight | 1545.67 | nRot | 17 |
Heavy Atom Molecular Weight | 1428.74 | nRig | 69 |
Exact Molecular Weight | 1544.72 | nRing | 12 |
Solubility: LogS | -2.232 | nHRing | 7 |
Solubility: LogP | 0.565 | No. of Aliphatic Rings | 12 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 223 | No. of Aliphatic Hetero Cycles | 7 |
No. of Heavy Atom | 107 | No. of Aromatic Carbocycles | 0 |
nHetero | 36 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 116 | No. of Saturated Hetero Cycles | 7 |
No. of Carbon atom | 71 | No. of Saturated Rings | 11 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 36 | No. of Arom Bond | 0 |
nHA | 36 | APOL | 224.79 |
nHD | 21 | BPOL | 141.544 |
QED | 0.037 |
Synth | 6.784 |
Natural Product Likeliness | 1.755 |
NR-PPAR-gamma | 0.014 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 1 |
HIA | 1 |
CACO-2 | -6.427 |
MDCK | 0.00148569 |
BBB | 0.277 |
PPB | 0.50128 |
VDSS | -0.434 |
FU | 0.243847 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.033 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.055 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.022 |
CYP3a4-inh | 0.03 |
CYP3a4-sub | 0 |
CL | -1.372 |
T12 | 0.772 |
hERG | 0.133 |
Ames | 0.042 |
ROA | 0.087 |
SkinSen | 0.202 |
Carcinogencity | 0.007 |
EI | 0.005 |
Respiratory | 0.569 |
NR-Aromatase | 0.629 |
Antiviral | Yes |
Prediction | 0.832208 |