Chemoinformaics analysis of Vakognavine
Molecular Weight | 619.667 | nRot | 6 |
Heavy Atom Molecular Weight | 582.371 | nRig | 35 |
Exact Molecular Weight | 619.242 | nRing | 9 |
Solubility: LogS | -2.753 | nHRing | 2 |
Solubility: LogP | 1.943 | No. of Aliphatic Rings | 8 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 6 |
Atoms Count | 82 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 45 | No. of Aromatic Carbocycles | 1 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 7 | No. Saturated Carbocycles | 6 |
No. of Hydrogen atom | 37 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 34 | No. of Saturated Rings | 8 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 10 | No. of Arom Bond | 6 |
nHA | 11 | APOL | 90.5713 |
nHD | 0 | BPOL | 50.9807 |
QED | 0.263 |
Synth | 7.486 |
Natural Product Likeliness | 1.672 |
NR-PPAR-gamma | 0.001 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.999 |
Pgp-sub | 0.978 |
HIA | 0.034 |
CACO-2 | -5.377 |
MDCK | 0.000133794 |
BBB | 0.033 |
PPB | 0.325799 |
VDSS | 1.341 |
FU | 0.47876 |
CYP1A2-inh | 0.013 |
CYP1A2-sub | 0.069 |
CYP2c19-inh | 0.028 |
CYP2c19-sub | 0.166 |
CYP2c9-inh | 0.024 |
CYP2c9-sub | 0.044 |
CYP2d6-inh | 0.858 |
CYP2d6-sub | 0.057 |
CYP3a4-inh | 0.709 |
CYP3a4-sub | 0.568 |
CL | 3.337 |
T12 | 0.276 |
hERG | 0.003 |
Ames | 0.013 |
ROA | 0.713 |
SkinSen | 0.873 |
Carcinogencity | 0.06 |
EI | 0.037 |
Respiratory | 0.916 |
NR-Aromatase | 0 |
Antiviral | Yes |
Prediction | 0.910235 |