Chemoinformaics analysis of Asperulosidic acid Methyl Ester
Molecular Weight | 446.405 | nRot | 6 |
Heavy Atom Molecular Weight | 420.197 | nRig | 18 |
Exact Molecular Weight | 446.142 | nRing | 3 |
Solubility: LogS | -0.528 | nHRing | 2 |
Solubility: LogP | -1.182 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 57 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 0 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 19 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 12 | No. of Arom Bond | 0 |
nHA | 12 | APOL | 58.6906 |
nHD | 5 | BPOL | 36.4994 |
QED | 0.211 |
Synth | 4.764 |
Natural Product Likeliness | 2.52 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.702 |
HIA | 0.989 |
CACO-2 | -5.868 |
MDCK | 0.000235345 |
BBB | 0.535 |
PPB | 0.186935 |
VDSS | 0.285 |
FU | 0.61949 |
CYP1A2-inh | 0.004 |
CYP1A2-sub | 0.053 |
CYP2c19-inh | 0.009 |
CYP2c19-sub | 0.197 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.057 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.095 |
CYP3a4-inh | 0.01 |
CYP3a4-sub | 0.078 |
CL | 1.578 |
T12 | 0.594 |
hERG | 0.004 |
Ames | 0.27 |
ROA | 0.517 |
SkinSen | 0.019 |
Carcinogencity | 0.959 |
EI | 0.007 |
Respiratory | 0.83 |
NR-Aromatase | 0.003 |
Antiviral | Yes |
Prediction | 0.740524 |