Chemoinformaics analysis of Taraxinic Acid ? ?D?Glucopyranosyl Ester
Molecular Weight | 424.446 | nRot | 3 |
Heavy Atom Molecular Weight | 396.222 | nRig | 23 |
Exact Molecular Weight | 424.173 | nRing | 3 |
Solubility: LogS | -2.418 | nHRing | 2 |
Solubility: LogP | -0.28 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 58 | 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 | 28 | 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 | 60.9582 |
nHD | 4 | BPOL | 35.0338 |
QED | 0.273 |
Synth | 5.326 |
Natural Product Likeliness | 2.91 |
NR-PPAR-gamma | 0.74 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.95 |
CACO-2 | -5.444 |
MDCK | 0.000161104 |
BBB | 0.45 |
PPB | 0.315806 |
VDSS | 0.397 |
FU | 0.504978 |
CYP1A2-inh | 0.017 |
CYP1A2-sub | 0.054 |
CYP2c19-inh | 0.009 |
CYP2c19-sub | 0.066 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.223 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.141 |
CYP3a4-inh | 0.034 |
CYP3a4-sub | 0.184 |
CL | 2.359 |
T12 | 0.273 |
hERG | 0.002 |
Ames | 0.148 |
ROA | 0.201 |
SkinSen | 0.048 |
Carcinogencity | 0.343 |
EI | 0.007 |
Respiratory | 0.124 |
NR-Aromatase | 0.042 |
Antiviral | Yes |
Prediction | 0.578512 |