Chemoinformaics analysis of 26-O-beta-D-glucopyranosyl-3beta,26-dihydroxy-25(R)-furosta-5,20(22)-dien-3-O-alpha-L-rhamnopyranosyl(1-2)-[beta-D-glucopyranosyl(1-3)]-beta-D-glucopyranoside
Molecular Weight | 1063.24 | nRot | 18 |
Heavy Atom Molecular Weight | 976.55 | nRig | 45 |
Exact Molecular Weight | 1062.56 | nRing | 8 |
Solubility: LogS | -1.768 | nHRing | 4 |
Solubility: LogP | -0.29 | No. of Aliphatic Rings | 8 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 160 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 74 | No. of Aromatic Carbocycles | 0 |
nHetero | 22 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 86 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 52 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 22 | No. of Arom Bond | 0 |
nHA | 22 | APOL | 161.828 |
nHD | 13 | BPOL | 101.9 |
QED | 0.055 |
Synth | 6.816 |
Natural Product Likeliness | 1.729 |
NR-PPAR-gamma | 0.269 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.016 |
Pgp-sub | 0.073 |
HIA | 0.998 |
CACO-2 | -5.94 |
MDCK | 0.000542341 |
BBB | 0.158 |
PPB | 0.694769 |
VDSS | -0.106 |
FU | 0.1009 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.021 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.047 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.06 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.088 |
CYP3a4-inh | 0.002 |
CYP3a4-sub | 0.019 |
CL | 0.331 |
T12 | 0.041 |
hERG | 0.028 |
Ames | 0.071 |
ROA | 0.944 |
SkinSen | 0 |
Carcinogencity | 0.041 |
EI | 0.001 |
Respiratory | 0.023 |
NR-Aromatase | 0.757 |
Antiviral | Yes |
Prediction | 0.844182 |