Chemoinformaics analysis of Asperoside
Molecular Weight | 1195.35 | nRot | 16 |
Heavy Atom Molecular Weight | 1100.6 | nRig | 54 |
Exact Molecular Weight | 1194.6 | nRing | 10 |
Solubility: LogS | -1.308 | nHRing | 6 |
Solubility: LogP | -0.996 | No. of Aliphatic Rings | 10 |
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 | 6 |
No. of Heavy Atom | 83 | No. of Aromatic Carbocycles | 0 |
nHetero | 26 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 94 | No. of Saturated Hetero Cycles | 6 |
No. of Carbon atom | 57 | No. of Saturated Rings | 9 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 26 | No. of Arom Bond | 0 |
nHA | 26 | APOL | 178.721 |
nHD | 15 | BPOL | 113.397 |
QED | 0.068 |
Synth | 7.243 |
Natural Product Likeliness | 1.943 |
NR-PPAR-gamma | 0.177 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.857 |
Pgp-sub | 0.116 |
HIA | 1 |
CACO-2 | -6.214 |
MDCK | 0.000846422 |
BBB | 0.091 |
PPB | 0.397572 |
VDSS | -0.505 |
FU | 0.104777 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.04 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.05 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.033 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.071 |
CYP3a4-inh | 0.001 |
CYP3a4-sub | 0.004 |
CL | -0.248 |
T12 | 0.017 |
hERG | 0.008 |
Ames | 0.059 |
ROA | 0.972 |
SkinSen | 0 |
Carcinogencity | 0.037 |
EI | 0.001 |
Respiratory | 0.008 |
NR-Aromatase | 0.592 |
Antiviral | Yes |
Prediction | 0.874689 |