Chemoinformaics analysis of 3beta-(alpha-L-Rhamnosyl-(1-2),beta-D-glucopyranosyl-(1-3)-beta-D-glucopyranosyl(beta-D-xylopyranosyl-(1-4)-alpha-L-rhamnopyranosyl-(1-2))-beta-D-glucopyranosyl)-25R-5alpha-spirostane
Molecular Weight | 1327.47 | nRot | 15 |
Heavy Atom Molecular Weight | 1224.65 | nRig | 66 |
Exact Molecular Weight | 1326.65 | nRing | 12 |
Solubility: LogS | -0.587 | nHRing | 8 |
Solubility: LogP | -2.079 | No. of Aliphatic Rings | 12 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 194 | No. of Aliphatic Hetero Cycles | 8 |
No. of Heavy Atom | 92 | No. of Aromatic Carbocycles | 0 |
nHetero | 30 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 102 | No. of Saturated Hetero Cycles | 8 |
No. of Carbon atom | 62 | No. of Saturated Rings | 12 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 30 | No. of Arom Bond | 0 |
nHA | 30 | APOL | 195.613 |
nHD | 16 | BPOL | 126.631 |
QED | 0.069 |
Synth | 1 |
Natural Product Likeliness | 1.716 |
NR-PPAR-gamma | 0.074 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.734 |
Pgp-sub | 0.067 |
HIA | 1 |
CACO-2 | -6.22 |
MDCK | 0.00138125 |
BBB | 0.111 |
PPB | 0.308186 |
VDSS | -0.816 |
FU | 0.125423 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.021 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.04 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.018 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.062 |
CYP3a4-inh | 0 |
CYP3a4-sub | 0.002 |
CL | -0.657 |
T12 | 0.012 |
hERG | 0.019 |
Ames | 0.055 |
ROA | 0.921 |
SkinSen | 0.001 |
Carcinogencity | 0.026 |
EI | 0.001 |
Respiratory | 0.008 |
NR-Aromatase | 0.53 |
Antiviral | Yes |
Prediction | 0.878518 |