Chemoinformaics analysis of N-Methyl-L-Anabasine
Molecular Weight | 176.263 | nRot | 1 |
Heavy Atom Molecular Weight | 160.135 | nRig | 12 |
Exact Molecular Weight | 176.131 | nRing | 2 |
Solubility: LogS | 0.33 | nHRing | 2 |
Solubility: LogP | 1.343 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 29 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 11 | 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 | 31.2387 |
nHD | 0 | BPOL | 18.9013 |
QED | 0.652 |
Synth | 2.468 |
Natural Product Likeliness | -0.414 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.003 |
HIA | 0.005 |
CACO-2 | -4.289 |
MDCK | 0.000015 |
BBB | 0.964 |
PPB | 0.220532 |
VDSS | 2.666 |
FU | 0.735354 |
CYP1A2-inh | 0.167 |
CYP1A2-sub | 0.921 |
CYP2c19-inh | 0.165 |
CYP2c19-sub | 0.955 |
CYP2c9-inh | 0.021 |
CYP2c9-sub | 0.498 |
CYP2d6-inh | 0.3 |
CYP2d6-sub | 0.901 |
CYP3a4-inh | 0.338 |
CYP3a4-sub | 0.721 |
CL | 14.764 |
T12 | 0.636 |
hERG | 0.056 |
Ames | 0.014 |
ROA | 0.895 |
SkinSen | 0.924 |
Carcinogencity | 0.194 |
EI | 0.055 |
Respiratory | 0.969 |
NR-Aromatase | 0.024 |
Antiviral | No |
Prediction | 0.718491 |