Chemoinformaics analysis of Glycoside
Molecular Weight | 650.587 | nRot | 10 |
Heavy Atom Molecular Weight | 612.283 | nRig | 26 |
Exact Molecular Weight | 650.217 | nRing | 4 |
Solubility: LogS | -0.566 | nHRing | 3 |
Solubility: LogP | -1.79 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 83 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 45 | No. of Aromatic Carbocycles | 1 |
nHetero | 19 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 38 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 26 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 17 | No. of Arom Bond | 6 |
nHA | 17 | APOL | 84.5921 |
nHD | 9 | BPOL | 51.1419 |
QED | 0.085 |
Synth | 4.993 |
Natural Product Likeliness | 1.074 |
NR-PPAR-gamma | 0.016 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.007 |
Pgp-sub | 0.987 |
HIA | 0.995 |
CACO-2 | -6.259 |
MDCK | 0.000441999 |
BBB | 0.394 |
PPB | 0.182992 |
VDSS | 0.378 |
FU | 0.52468 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.01 |
CYP2c19-inh | 0.01 |
CYP2c19-sub | 0.106 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.086 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.114 |
CYP3a4-inh | 0.008 |
CYP3a4-sub | 0.006 |
CL | 1.17 |
T12 | 0.322 |
hERG | 0.043 |
Ames | 0.13 |
ROA | 0.039 |
SkinSen | 0.011 |
Carcinogencity | 0.517 |
EI | 0.003 |
Respiratory | 0.007 |
NR-Aromatase | 0.012 |
Antiviral | Yes |
Prediction | 0.606351 |