Chemoinformaics analysis of ?-Taraxasterone
Molecular Weight | 424.713 | nRot | 0 |
Heavy Atom Molecular Weight | 376.329 | nRig | 27 |
Exact Molecular Weight | 424.371 | nRing | 5 |
Solubility: LogS | -6.697 | nHRing | 0 |
Solubility: LogP | 7.505 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 79 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 82.9081 |
nHD | 0 | BPOL | 49.0219 |
QED | 0.358 |
Synth | 4.773 |
Natural Product Likeliness | 3.214 |
NR-PPAR-gamma | 0.012 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.097 |
Pgp-sub | 0 |
HIA | 0.032 |
CACO-2 | -5.048 |
MDCK | 0.00000676 |
BBB | 0.464 |
PPB | 0.995388 |
VDSS | 2.595 |
FU | 0.020276 |
CYP1A2-inh | 0.037 |
CYP1A2-sub | 0.622 |
CYP2c19-inh | 0.076 |
CYP2c19-sub | 0.98 |
CYP2c9-inh | 0.1 |
CYP2c9-sub | 0.611 |
CYP2d6-inh | 0.12 |
CYP2d6-sub | 0.839 |
CYP3a4-inh | 0.273 |
CYP3a4-sub | 0.737 |
CL | 20.743 |
T12 | 0.026 |
hERG | 0.012 |
Ames | 0.013 |
ROA | 0.484 |
SkinSen | 0.049 |
Carcinogencity | 0.047 |
EI | 0.123 |
Respiratory | 0.958 |
NR-Aromatase | 0.543 |
Antiviral | No |
Prediction | 0.633024 |