Chemoinformaics analysis of Vasicoline
Molecular Weight | 291.398 | nRot | 2 |
Heavy Atom Molecular Weight | 270.23 | nRig | 21 |
Exact Molecular Weight | 291.174 | nRing | 4 |
Solubility: LogS | -4.074 | nHRing | 2 |
Solubility: LogP | 4.031 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 43 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 2 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 21 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 19 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 3 | No. of Arom Atom | 12 |
No. of Oxygen atom | 0 | No. of Arom Bond | 12 |
nHA | 3 | APOL | 49.0327 |
nHD | 0 | BPOL | 25.6273 |
QED | 0.838 |
Synth | 3.117 |
Natural Product Likeliness | 0.154 |
NR-PPAR-gamma | 0.768 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.987 |
Pgp-sub | 0.71 |
HIA | 0.005 |
CACO-2 | -4.664 |
MDCK | 0.0000325 |
BBB | 0.981 |
PPB | 0.932027 |
VDSS | 1.805 |
FU | 0.0357357 |
CYP1A2-inh | 0.449 |
CYP1A2-sub | 0.926 |
CYP2c19-inh | 0.938 |
CYP2c19-sub | 0.954 |
CYP2c9-inh | 0.365 |
CYP2c9-sub | 0.782 |
CYP2d6-inh | 0.751 |
CYP2d6-sub | 0.914 |
CYP3a4-inh | 0.653 |
CYP3a4-sub | 0.848 |
CL | 6.314 |
T12 | 0.207 |
hERG | 0.193 |
Ames | 0.807 |
ROA | 0.611 |
SkinSen | 0.26 |
Carcinogencity | 0.804 |
EI | 0.022 |
Respiratory | 0.983 |
NR-Aromatase | 0.828 |
Antiviral | Yes |
Prediction | 0.522357 |