Chemoinformaics analysis of 25(S)-Ruscogenin-1-O-[?-D-glucopyra-nosyl(1?2)][?-Dxylopyranosyl(1?3)]?-D-fucopyranoside
Molecular Weight | 871.027 | nRot | 7 |
Heavy Atom Molecular Weight | 800.467 | nRig | 48 |
Exact Molecular Weight | 870.461 | nRing | 9 |
Solubility: LogS | -2.793 | nHRing | 5 |
Solubility: LogP | 0.442 | No. of Aliphatic Rings | 9 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 131 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 61 | No. of Aromatic Carbocycles | 0 |
nHetero | 17 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 70 | No. of Saturated Hetero Cycles | 5 |
No. of Carbon atom | 44 | No. of Saturated Rings | 8 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 17 | No. of Arom Bond | 0 |
nHA | 17 | APOL | 133.79 |
nHD | 9 | BPOL | 84.1125 |
QED | 0.151 |
Synth | 6.785 |
Natural Product Likeliness | 2.672 |
NR-PPAR-gamma | 0.134 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.004 |
Pgp-sub | 0.026 |
HIA | 0.979 |
CACO-2 | -5.902 |
MDCK | 0.000156097 |
BBB | 0.062 |
PPB | 0.56426 |
VDSS | 0.001 |
FU | 0.109019 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.082 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.072 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.04 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.123 |
CYP3a4-inh | 0.004 |
CYP3a4-sub | 0.039 |
CL | 0.531 |
T12 | 0.027 |
hERG | 0.013 |
Ames | 0.092 |
ROA | 0.964 |
SkinSen | 0.004 |
Carcinogencity | 0.074 |
EI | 0.002 |
Respiratory | 0.133 |
NR-Aromatase | 0.681 |
Antiviral | Yes |
Prediction | 0.840169 |