Chemoinformaics analysis of desacetyl asperulosidic acid
Molecular Weight | 390.341 | nRot | 5 |
Heavy Atom Molecular Weight | 368.165 | nRig | 17 |
Exact Molecular Weight | 390.116 | nRing | 3 |
Solubility: LogS | -0.538 | nHRing | 2 |
Solubility: LogP | -1.172 | No. of Aliphatic Rings | 3 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 49 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 0 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 16 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 11 | No. of Arom Bond | 0 |
nHA | 10 | APOL | 50.2114 |
nHD | 7 | BPOL | 28.1466 |
QED | 0.233 |
Synth | 4.828 |
Natural Product Likeliness | 2.85 |
NR-PPAR-gamma | 0.001 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.188 |
HIA | 0.783 |
CACO-2 | -6.478 |
MDCK | 0.000169437 |
BBB | 0.279 |
PPB | 0.216413 |
VDSS | 0.272 |
FU | 0.595895 |
CYP1A2-inh | 0.016 |
CYP1A2-sub | 0.014 |
CYP2c19-inh | 0.015 |
CYP2c19-sub | 0.048 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.037 |
CYP2d6-inh | 0.011 |
CYP2d6-sub | 0.093 |
CYP3a4-inh | 0.011 |
CYP3a4-sub | 0.017 |
CL | 1.41 |
T12 | 0.903 |
hERG | 0.032 |
Ames | 0.07 |
ROA | 0.134 |
SkinSen | 0.093 |
Carcinogencity | 0.924 |
EI | 0.067 |
Respiratory | 0.474 |
NR-Aromatase | 0.004 |
Antiviral | Yes |
Prediction | 0.651336 |