Chemoinformaics analysis of 11,13-Dihydrotaraxinic acid glucosyl ester
Molecular Weight | 426.462 | nRot | 3 |
Heavy Atom Molecular Weight | 396.222 | nRig | 22 |
Exact Molecular Weight | 426.189 | nRing | 3 |
Solubility: LogS | -2.595 | nHRing | 2 |
Solubility: LogP | 0.048 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 60 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 0 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 21 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 9 | No. of Arom Bond | 0 |
nHA | 9 | APOL | 62.2918 |
nHD | 4 | BPOL | 37.0402 |
QED | 0.361 |
Synth | 5.169 |
Natural Product Likeliness | 2.916 |
NR-PPAR-gamma | 0.039 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.035 |
HIA | 0.974 |
CACO-2 | -5.156 |
MDCK | 0.000142311 |
BBB | 0.359 |
PPB | 0.643935 |
VDSS | 0.896 |
FU | 0.253338 |
CYP1A2-inh | 0.021 |
CYP1A2-sub | 0.089 |
CYP2c19-inh | 0.013 |
CYP2c19-sub | 0.195 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.434 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.115 |
CYP3a4-inh | 0.075 |
CYP3a4-sub | 0.205 |
CL | 1.791 |
T12 | 0.487 |
hERG | 0.032 |
Ames | 0.023 |
ROA | 0.1 |
SkinSen | 0.064 |
Carcinogencity | 0.097 |
EI | 0.006 |
Respiratory | 0.059 |
NR-Aromatase | 0.049 |
Antiviral | Yes |
Prediction | 0.593303 |