Chemoinformaics analysis of Cinchoni(di)none
Molecular Weight | 292.382 | nRot | 3 |
Heavy Atom Molecular Weight | 272.222 | nRig | 22 |
Exact Molecular Weight | 292.158 | nRing | 5 |
Solubility: LogS | -3.162 | nHRing | 4 |
Solubility: LogP | 3.193 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 42 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 19 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 10 |
No. of Oxygen atom | 1 | No. of Arom Bond | 11 |
nHA | 3 | APOL | 48.0679 |
nHD | 0 | BPOL | 23.7821 |
QED | 0.643 |
Synth | 4.329 |
Natural Product Likeliness | 0.285 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.959 |
Pgp-sub | 0.001 |
HIA | 0.007 |
CACO-2 | -4.613 |
MDCK | 0.000021 |
BBB | 0.915 |
PPB | 0.888823 |
VDSS | 2.871 |
FU | 0.141639 |
CYP1A2-inh | 0.516 |
CYP1A2-sub | 0.858 |
CYP2c19-inh | 0.566 |
CYP2c19-sub | 0.855 |
CYP2c9-inh | 0.257 |
CYP2c9-sub | 0.246 |
CYP2d6-inh | 0.954 |
CYP2d6-sub | 0.92 |
CYP3a4-inh | 0.88 |
CYP3a4-sub | 0.56 |
CL | 2.738 |
T12 | 0.099 |
hERG | 0.648 |
Ames | 0.631 |
ROA | 0.245 |
SkinSen | 0.04 |
Carcinogencity | 0.499 |
EI | 0.014 |
Respiratory | 0.88 |
NR-Aromatase | 0.009 |
Antiviral | Yes |
Prediction | 0.670687 |