Chemoinformaics analysis of Anabasine
Molecular Weight | 162.236 | nRot | 1 |
Heavy Atom Molecular Weight | 148.124 | nRig | 12 |
Exact Molecular Weight | 162.116 | nRing | 2 |
Solubility: LogS | 0.344 | nHRing | 2 |
Solubility: LogP | 0.941 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 26 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 10 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 0 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 28.2351 |
nHD | 1 | BPOL | 15.7549 |
QED | 0.682 |
Synth | 2.659 |
Natural Product Likeliness | -0.086 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.007 |
HIA | 0.01 |
CACO-2 | -4.464 |
MDCK | 0.00000963 |
BBB | 0.804 |
PPB | 0.149665 |
VDSS | 2.568 |
FU | 0.814198 |
CYP1A2-inh | 0.101 |
CYP1A2-sub | 0.781 |
CYP2c19-inh | 0.188 |
CYP2c19-sub | 0.862 |
CYP2c9-inh | 0.014 |
CYP2c9-sub | 0.453 |
CYP2d6-inh | 0.138 |
CYP2d6-sub | 0.89 |
CYP3a4-inh | 0.362 |
CYP3a4-sub | 0.459 |
CL | 8.358 |
T12 | 0.412 |
hERG | 0.054 |
Ames | 0.014 |
ROA | 0.909 |
SkinSen | 0.912 |
Carcinogencity | 0.081 |
EI | 0.046 |
Respiratory | 0.949 |
NR-Aromatase | 0.518 |
Antiviral | No |
Prediction | 0.867391 |