Chemoinformaics analysis of Nicoteine
Molecular Weight | 162.236 | nRot | 1 |
Heavy Atom Molecular Weight | 148.124 | nRig | 11 |
Exact Molecular Weight | 162.116 | nRing | 2 |
Solubility: LogS | 0.573 | nHRing | 2 |
Solubility: LogP | 0.885 | 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 | 0 | BPOL | 16.8949 |
QED | 0.626 |
Synth | 2.5 |
Natural Product Likeliness | -0.412 |
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 | -4.299 |
MDCK | 0.0000144 |
BBB | 0.968 |
PPB | 0.195623 |
VDSS | 2.774 |
FU | 0.787077 |
CYP1A2-inh | 0.109 |
CYP1A2-sub | 0.894 |
CYP2c19-inh | 0.101 |
CYP2c19-sub | 0.951 |
CYP2c9-inh | 0.013 |
CYP2c9-sub | 0.507 |
CYP2d6-inh | 0.182 |
CYP2d6-sub | 0.901 |
CYP3a4-inh | 0.174 |
CYP3a4-sub | 0.738 |
CL | 15.401 |
T12 | 0.672 |
hERG | 0.049 |
Ames | 0.013 |
ROA | 0.865 |
SkinSen | 0.918 |
Carcinogencity | 0.235 |
EI | 0.056 |
Respiratory | 0.962 |
NR-Aromatase | 0.009 |
Antiviral | No |
Prediction | 0.866734 |