Chemoinformaics analysis of Cernuine
Molecular Weight | 262.397 | nRot | 0 |
Heavy Atom Molecular Weight | 236.189 | nRig | 21 |
Exact Molecular Weight | 262.204 | nRing | 4 |
Solubility: LogS | -1.817 | nHRing | 4 |
Solubility: LogP | 2.433 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 45 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 16 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 47.0586 |
nHD | 0 | BPOL | 30.3714 |
QED | 0.67 |
Synth | 4.184 |
Natural Product Likeliness | 1.04 |
NR-PPAR-gamma | 0.011 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.996 |
HIA | 0.067 |
CACO-2 | -4.899 |
MDCK | 0.0000311 |
BBB | 0.904 |
PPB | 0.469986 |
VDSS | 1.804 |
FU | 0.476999 |
CYP1A2-inh | 0.012 |
CYP1A2-sub | 0.054 |
CYP2c19-inh | 0.043 |
CYP2c19-sub | 0.07 |
CYP2c9-inh | 0.016 |
CYP2c9-sub | 0.253 |
CYP2d6-inh | 0.03 |
CYP2d6-sub | 0.213 |
CYP3a4-inh | 0.042 |
CYP3a4-sub | 0.58 |
CL | 4.987 |
T12 | 0.13 |
hERG | 0.031 |
Ames | 0.027 |
ROA | 0.001 |
SkinSen | 0.968 |
Carcinogencity | 0.638 |
EI | 0.45 |
Respiratory | 0.94 |
NR-Aromatase | 0.001 |
Antiviral | Yes |
Prediction | 0.610407 |