Chemoinformaics analysis of Abrisapogenol J
Molecular Weight | 456.711 | nRot | 0 |
Heavy Atom Molecular Weight | 408.327 | nRig | 9 |
Exact Molecular Weight | 456.36 | nRing | 5 |
Solubility: LogS | -4.685 | nHRing | 0 |
Solubility: LogP | 4.999 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 81 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | 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 | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 84.5121 |
nHD | 2 | BPOL | 49.0219 |
QED | 0.51 |
Synth | 3.846 |
Natural Product Likeliness | 2.655 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.043 |
Pgp-sub | 0.001 |
HIA | 0.021 |
CACO-2 | -4.503 |
MDCK | 0.0000194 |
BBB | 0.481 |
PPB | 0.954281 |
VDSS | 3.724 |
FU | 0.0372448 |
CYP1A2-inh | 0.883 |
CYP1A2-sub | 0.39 |
CYP2c19-inh | 0.765 |
CYP2c19-sub | 0.75 |
CYP2c9-inh | 0.316 |
CYP2c9-sub | 0.928 |
CYP2d6-inh | 0.183 |
CYP2d6-sub | 0.77 |
CYP3a4-inh | 0.345 |
CYP3a4-sub | 0.246 |
CL | 10.02 |
T12 | 0.261 |
hERG | 0.022 |
Ames | 0.2 |
ROA | 0.012 |
SkinSen | 0.949 |
Carcinogencity | 0.867 |
EI | 0.979 |
Respiratory | 0.947 |
NR-Aromatase | 0.01 |
Antiviral | Yes |
Prediction | 0.563127 |