Chemoinformaics analysis of 3-epi-Australine
Molecular Weight | 189.211 | nRot | 1 |
Heavy Atom Molecular Weight | 174.091 | nRig | 8 |
Exact Molecular Weight | 189.1 | nRing | 2 |
Solubility: LogS | 0.316 | nHRing | 2 |
Solubility: LogP | -3.455 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 28 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 15 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 8 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 27.6699 |
nHD | 4 | BPOL | 16.7581 |
QED | 0.204 |
Synth | 4.464 |
Natural Product Likeliness | 1.941 |
NR-PPAR-gamma | 0.012 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.92 |
HIA | 0.928 |
CACO-2 | -6.469 |
MDCK | 0.00042191 |
BBB | 0.47 |
PPB | 0.123473 |
VDSS | 0.323 |
FU | 0.664815 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.008 |
CYP2c19-inh | 0.008 |
CYP2c19-sub | 0.039 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.148 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.071 |
CYP3a4-inh | 0.003 |
CYP3a4-sub | 0 |
CL | 1.138 |
T12 | 0.863 |
hERG | 0.061 |
Ames | 0.043 |
ROA | 0.034 |
SkinSen | 0.014 |
Carcinogencity | 0.001 |
EI | 0.008 |
Respiratory | 0.011 |
NR-Aromatase | 0.003 |
Antiviral | No |
Prediction | 0.913473 |