Chemoinformaics analysis of (+) Nornicotine
Molecular Weight | 148.209 | nRot | 1 |
Heavy Atom Molecular Weight | 136.113 | nRig | 11 |
Exact Molecular Weight | 148.1 | nRing | 2 |
Solubility: LogS | 0.513 | nHRing | 2 |
Solubility: LogP | 0.622 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 23 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 9 | 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 | 25.2315 |
nHD | 1 | BPOL | 13.7485 |
QED | 0.653 |
Synth | 2.698 |
Natural Product Likeliness | -0.092 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.008 |
HIA | 0.011 |
CACO-2 | -4.446 |
MDCK | 0.00000913 |
BBB | 0.791 |
PPB | 0.148384 |
VDSS | 2.575 |
FU | 0.845607 |
CYP1A2-inh | 0.07 |
CYP1A2-sub | 0.732 |
CYP2c19-inh | 0.106 |
CYP2c19-sub | 0.851 |
CYP2c9-inh | 0.01 |
CYP2c9-sub | 0.449 |
CYP2d6-inh | 0.058 |
CYP2d6-sub | 0.889 |
CYP3a4-inh | 0.167 |
CYP3a4-sub | 0.468 |
CL | 8.897 |
T12 | 0.448 |
hERG | 0.048 |
Ames | 0.014 |
ROA | 0.871 |
SkinSen | 0.904 |
Carcinogencity | 0.095 |
EI | 0.044 |
Respiratory | 0.923 |
NR-Aromatase | 0.216 |
Antiviral | No |
Prediction | 0.898791 |