Chemoinformaics analysis of Cotinine
Molecular Weight | 176.219 | nRot | 1 |
Heavy Atom Molecular Weight | 164.123 | nRig | 5 |
Exact Molecular Weight | 176.095 | nRing | 2 |
Solubility: LogS | -3.658 | nHRing | 2 |
Solubility: LogP | 3.787 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 25 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | 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 | 10 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 1 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 27.7035 |
nHD | 0 | BPOL | 15.7565 |
QED | 0.583 |
Synth | 1.781 |
Natural Product Likeliness | -0.368 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.138 |
HIA | 0.003 |
CACO-2 | -4.272 |
MDCK | 0.0000212 |
BBB | 0.611 |
PPB | 0.954813 |
VDSS | 2.485 |
FU | 0.0447148 |
CYP1A2-inh | 0.983 |
CYP1A2-sub | 0.853 |
CYP2c19-inh | 0.817 |
CYP2c19-sub | 0.245 |
CYP2c9-inh | 0.662 |
CYP2c9-sub | 0.7 |
CYP2d6-inh | 0.038 |
CYP2d6-sub | 0.34 |
CYP3a4-inh | 0.046 |
CYP3a4-sub | 0.259 |
CL | 9.353 |
T12 | 0.616 |
hERG | 0.089 |
Ames | 0.031 |
ROA | 0.611 |
SkinSen | 0.409 |
Carcinogencity | 0.508 |
EI | 0.993 |
Respiratory | 0.911 |
NR-Aromatase | 0.007 |
Antiviral | No |
Prediction | 0.880761 |