Chemoinformaics analysis of Vasnetine
Molecular Weight | 335.363 | nRot | 3 |
Heavy Atom Molecular Weight | 318.227 | nRig | 23 |
Exact Molecular Weight | 335.127 | nRing | 4 |
Solubility: LogS | -5.03 | nHRing | 2 |
Solubility: LogP | 2.81 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 42 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 17 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 19 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 3 | No. of Arom Atom | 16 |
No. of Oxygen atom | 3 | No. of Arom Bond | 17 |
nHA | 6 | APOL | 48.7715 |
nHD | 1 | BPOL | 23.9465 |
QED | 0.745 |
Synth | 2.683 |
Natural Product Likeliness | -0.647 |
NR-PPAR-gamma | 0.019 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.025 |
Pgp-sub | 0.025 |
HIA | 0.007 |
CACO-2 | -4.83 |
MDCK | 0.0000158 |
BBB | 0.876 |
PPB | 0.911814 |
VDSS | 0.885 |
FU | 0.0525735 |
CYP1A2-inh | 0.944 |
CYP1A2-sub | 0.898 |
CYP2c19-inh | 0.941 |
CYP2c19-sub | 0.354 |
CYP2c9-inh | 0.895 |
CYP2c9-sub | 0.535 |
CYP2d6-inh | 0.517 |
CYP2d6-sub | 0.872 |
CYP3a4-inh | 0.901 |
CYP3a4-sub | 0.447 |
CL | 4.138 |
T12 | 0.138 |
hERG | 0.216 |
Ames | 0.346 |
ROA | 0.05 |
SkinSen | 0.285 |
Carcinogencity | 0.923 |
EI | 0.09 |
Respiratory | 0.235 |
NR-Aromatase | 0.081 |
Antiviral | Yes |
Prediction | 0.774123 |