Chemoinformaics analysis of Anguivioside XI
Molecular Weight | 1049.17 | nRot | 11 |
Heavy Atom Molecular Weight | 968.527 | nRig | 53 |
Exact Molecular Weight | 1048.51 | nRing | 10 |
Solubility: LogS | -1.521 | nHRing | 6 |
Solubility: LogP | -0.829 | No. of Aliphatic Rings | 10 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 153 | No. of Aliphatic Hetero Cycles | 6 |
No. of Heavy Atom | 73 | No. of Aromatic Carbocycles | 0 |
nHetero | 23 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 80 | No. of Saturated Hetero Cycles | 6 |
No. of Carbon atom | 50 | No. of Saturated Rings | 9 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 23 | No. of Arom Bond | 0 |
nHA | 23 | APOL | 155.289 |
nHD | 13 | BPOL | 97.6166 |
QED | 0.092 |
Synth | 6.931 |
Natural Product Likeliness | 2.234 |
NR-PPAR-gamma | 0.247 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.284 |
Pgp-sub | 0.101 |
HIA | 1 |
CACO-2 | -6.249 |
MDCK | 0.000640569 |
BBB | 0.097 |
PPB | 0.407566 |
VDSS | -0.3 |
FU | 0.118839 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.042 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.058 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.034 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.082 |
CYP3a4-inh | 0.002 |
CYP3a4-sub | 0.007 |
CL | 0.062 |
T12 | 0.03 |
hERG | 0.012 |
Ames | 0.082 |
ROA | 0.965 |
SkinSen | 0 |
Carcinogencity | 0.054 |
EI | 0.001 |
Respiratory | 0.019 |
NR-Aromatase | 0.706 |
Antiviral | Yes |
Prediction | 0.851336 |