Chemoinformaics analysis of LUPANONE
Molecular Weight | 426.729 | nRot | 1 |
Heavy Atom Molecular Weight | 376.329 | nRig | 26 |
Exact Molecular Weight | 426.386 | nRing | 5 |
Solubility: LogS | -6.912 | nHRing | 0 |
Solubility: LogP | 7.496 | 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 | 31 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 50 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 84.2417 |
nHD | 0 | BPOL | 51.0284 |
QED | 0.412 |
Synth | 4.78 |
Natural Product Likeliness | 2.795 |
NR-PPAR-gamma | 0.01 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.266 |
Pgp-sub | 0 |
HIA | 0.04 |
CACO-2 | -5.123 |
MDCK | 0.00000719 |
BBB | 0.859 |
PPB | 0.993897 |
VDSS | 1.531 |
FU | 0.0182895 |
CYP1A2-inh | 0.022 |
CYP1A2-sub | 0.574 |
CYP2c19-inh | 0.075 |
CYP2c19-sub | 0.981 |
CYP2c9-inh | 0.075 |
CYP2c9-sub | 0.507 |
CYP2d6-inh | 0.018 |
CYP2d6-sub | 0.462 |
CYP3a4-inh | 0.149 |
CYP3a4-sub | 0.841 |
CL | 18.035 |
T12 | 0.021 |
hERG | 0.014 |
Ames | 0.021 |
ROA | 0.206 |
SkinSen | 0.048 |
Carcinogencity | 0.015 |
EI | 0.212 |
Respiratory | 0.96 |
NR-Aromatase | 0.452 |
Antiviral | No |
Prediction | 0.784692 |