Chemoinformaics analysis of Vinpocetine
Molecular Weight | 350.462 | nRot | 3 |
Heavy Atom Molecular Weight | 324.254 | nRig | 0 |
Exact Molecular Weight | 350.199 | nRing | 5 |
Solubility: LogS | -7.837 | nHRing | 4 |
Solubility: LogP | 12.394 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 22 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 9 |
No. of Oxygen atom | 2 | No. of Arom Bond | 10 |
nHA | 4 | APOL | 57.8806 |
nHD | 0 | BPOL | 32.1074 |
QED | 0.158 |
Synth | 1.068 |
Natural Product Likeliness | 0.094 |
NR-PPAR-gamma | 0.058 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -5.248 |
MDCK | 0.0000038 |
BBB | 0.006 |
PPB | 0.999829 |
VDSS | 5.028 |
FU | 0.00887346 |
CYP1A2-inh | 0.046 |
CYP1A2-sub | 0.137 |
CYP2c19-inh | 0.124 |
CYP2c19-sub | 0.055 |
CYP2c9-inh | 0.023 |
CYP2c9-sub | 0.972 |
CYP2d6-inh | 0.073 |
CYP2d6-sub | 0.02 |
CYP3a4-inh | 0.144 |
CYP3a4-sub | 0.015 |
CL | 4.348 |
T12 | 0.01 |
hERG | 0.458 |
Ames | 0.008 |
ROA | 0.015 |
SkinSen | 0.975 |
Carcinogencity | 0.017 |
EI | 0.926 |
Respiratory | 0.241 |
NR-Aromatase | 0.078 |
Antiviral | Yes |
Prediction | 0.684195 |