Chemoinformaics analysis of avenacoside b2
Molecular Weight | 1225.33 | nRot | 15 |
Heavy Atom Molecular Weight | 1132.6 | nRig | 59 |
Exact Molecular Weight | 1224.58 | nRing | 11 |
Solubility: LogS | -2.743 | nHRing | 7 |
Solubility: LogP | -0.255 | No. of Aliphatic Rings | 11 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 177 | No. of Aliphatic Hetero Cycles | 7 |
No. of Heavy Atom | 85 | No. of Aromatic Carbocycles | 0 |
nHetero | 28 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 92 | No. of Saturated Hetero Cycles | 7 |
No. of Carbon atom | 57 | No. of Saturated Rings | 10 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 28 | No. of Arom Bond | 0 |
nHA | 28 | APOL | 178.991 |
nHD | 16 | BPOL | 113.127 |
QED | 0.068 |
Synth | 7.775 |
Natural Product Likeliness | 1.89 |
NR-PPAR-gamma | 0.022 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.998 |
HIA | 1 |
CACO-2 | -6.668 |
MDCK | 0.000887031 |
BBB | 0.221 |
PPB | 0.446176 |
VDSS | -0.416 |
FU | 0.248467 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.426 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.069 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.02 |
CYP3a4-inh | 0.026 |
CYP3a4-sub | 0.001 |
CL | -0.211 |
T12 | 0.863 |
hERG | 0.66 |
Ames | 0.052 |
ROA | 0.056 |
SkinSen | 0.935 |
Carcinogencity | 0.116 |
EI | 0.005 |
Respiratory | 0.975 |
NR-Aromatase | 0.632 |
Antiviral | Yes |
Prediction | 0.873228 |