Chemoinformaics analysis of Lup-20(29)-en-2alpha,3beta-diol
Molecular Weight | 442.728 | nRot | 1 |
Heavy Atom Molecular Weight | 392.328 | nRig | 26 |
Exact Molecular Weight | 442.381 | nRing | 5 |
Solubility: LogS | -5.906 | nHRing | 0 |
Solubility: LogP | 6.012 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 82 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | 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 | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 85.0436 |
nHD | 2 | BPOL | 50.1604 |
QED | 0.429 |
Synth | 4.853 |
Natural Product Likeliness | 3.141 |
NR-PPAR-gamma | 0.011 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.066 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -5.222 |
MDCK | 0.0000541 |
BBB | 0.001 |
PPB | 0.957197 |
VDSS | 1.114 |
FU | 0.0212171 |
CYP1A2-inh | 0.032 |
CYP1A2-sub | 0.679 |
CYP2c19-inh | 0.068 |
CYP2c19-sub | 0.942 |
CYP2c9-inh | 0.149 |
CYP2c9-sub | 0.72 |
CYP2d6-inh | 0.017 |
CYP2d6-sub | 0.875 |
CYP3a4-inh | 0.255 |
CYP3a4-sub | 0.382 |
CL | 2.982 |
T12 | 0.198 |
hERG | 0.1 |
Ames | 0.001 |
ROA | 0.054 |
SkinSen | 0.405 |
Carcinogencity | 0.001 |
EI | 0.943 |
Respiratory | 0.358 |
NR-Aromatase | 0.01 |
Antiviral | No |
Prediction | 0.868992 |