Chemoinformaics analysis of VOACAMINE
Molecular Weight | 704.912 | nRot | 5 |
Heavy Atom Molecular Weight | 652.496 | nRig | 47 |
Exact Molecular Weight | 704.394 | nRing | 10 |
Solubility: LogS | -5.157 | nHRing | 6 |
Solubility: LogP | 6.272 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 104 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 52 | No. of Aromatic Carbocycles | 2 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 6 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 52 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 43 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 4 | No. of Arom Atom | 18 |
No. of Oxygen atom | 5 | No. of Arom Bond | 20 |
nHA | 7 | APOL | 114.893 |
nHD | 2 | BPOL | 63.6708 |
QED | 0.181 |
Synth | 6.526 |
Natural Product Likeliness | 1.671 |
NR-PPAR-gamma | 0.01 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.88 |
HIA | 0.01 |
CACO-2 | -5.44 |
MDCK | 0.000012 |
BBB | 0.77 |
PPB | 0.960446 |
VDSS | 1.93 |
FU | 0.0468649 |
CYP1A2-inh | 0.021 |
CYP1A2-sub | 0.973 |
CYP2c19-inh | 0.214 |
CYP2c19-sub | 0.972 |
CYP2c9-inh | 0.087 |
CYP2c9-sub | 0.861 |
CYP2d6-inh | 0.904 |
CYP2d6-sub | 0.926 |
CYP3a4-inh | 0.889 |
CYP3a4-sub | 0.946 |
CL | 6.763 |
T12 | 0.014 |
hERG | 0.527 |
Ames | 0.048 |
ROA | 0.991 |
SkinSen | 0.009 |
Carcinogencity | 0.126 |
EI | 0.004 |
Respiratory | 0.973 |
NR-Aromatase | 0.308 |
Antiviral | Yes |
Prediction | 0.937994 |