Chemoinformaics analysis of VIOLA-EMETINE
Molecular Weight | 480.649 | nRot | 7 |
Heavy Atom Molecular Weight | 440.329 | nRig | 27 |
Exact Molecular Weight | 480.299 | nRing | 5 |
Solubility: LogS | -3.069 | nHRing | 3 |
Solubility: LogP | 3.933 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 75 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 35 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 40 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 29 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 12 |
No. of Oxygen atom | 4 | No. of Arom Bond | 12 |
nHA | 6 | APOL | 80.5097 |
nHD | 1 | BPOL | 49.3523 |
QED | 0.606 |
Synth | 3.907 |
Natural Product Likeliness | 0.957 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.972 |
Pgp-sub | 0.672 |
HIA | 0.004 |
CACO-2 | -5.15 |
MDCK | 0.0000126 |
BBB | 0.203 |
PPB | 0.806403 |
VDSS | 1.56 |
FU | 0.0746687 |
CYP1A2-inh | 0.019 |
CYP1A2-sub | 0.945 |
CYP2c19-inh | 0.044 |
CYP2c19-sub | 0.962 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.308 |
CYP2d6-inh | 0.35 |
CYP2d6-sub | 0.953 |
CYP3a4-inh | 0.149 |
CYP3a4-sub | 0.937 |
CL | 6.562 |
T12 | 0.405 |
hERG | 0.944 |
Ames | 0.054 |
ROA | 0.31 |
SkinSen | 0.137 |
Carcinogencity | 0.016 |
EI | 0.006 |
Respiratory | 0.763 |
NR-Aromatase | 0.328 |
Antiviral | Yes |
Prediction | 0.899667 |