Chemoinformaics analysis of 3-(alpha-Rhamnopyranopyranosyl-(1-2)-beta-glucopyranosyl-(1-3)-beta-glucopyranosyl-(beta-xylopyranosyl-(1-4)-alpha-rhamnopyranosyl-(1-2))-beta-glucopyranosyl)-2-hydroxy-5-alpha-spirostane
Molecular Weight | 1343.47 | nRot | 15 |
Heavy Atom Molecular Weight | 1240.65 | nRig | 66 |
Exact Molecular Weight | 1342.64 | nRing | 12 |
Solubility: LogS | -0.259 | nHRing | 8 |
Solubility: LogP | -2.595 | No. of Aliphatic Rings | 12 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 195 | No. of Aliphatic Hetero Cycles | 8 |
No. of Heavy Atom | 93 | No. of Aromatic Carbocycles | 0 |
nHetero | 31 | 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 | 31 | No. of Arom Bond | 0 |
nHA | 31 | APOL | 196.415 |
nHD | 17 | BPOL | 126.631 |
QED | 0.068 |
Synth | 5.813 |
Natural Product Likeliness | 1.746 |
NR-PPAR-gamma | 0.083 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.466 |
Pgp-sub | 0.108 |
HIA | 1 |
CACO-2 | -6.247 |
MDCK | 0.00188529 |
BBB | 0.132 |
PPB | 0.254466 |
VDSS | -0.856 |
FU | 0.145129 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.01 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.038 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.019 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.055 |
CYP3a4-inh | 0 |
CYP3a4-sub | 0.001 |
CL | -0.481 |
T12 | 0.014 |
hERG | 0.018 |
Ames | 0.048 |
ROA | 0.91 |
SkinSen | 0.001 |
Carcinogencity | 0.024 |
EI | 0.001 |
Respiratory | 0.005 |
NR-Aromatase | 0.516 |
Antiviral | Yes |
Prediction | 0.867612 |