Chemoinformaics analysis of Cinchonamine
Molecular Weight | 296.414 | nRot | 4 |
Heavy Atom Molecular Weight | 272.222 | nRig | 20 |
Exact Molecular Weight | 296.189 | nRing | 5 |
Solubility: LogS | -2.615 | nHRing | 4 |
Solubility: LogP | 2.977 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 46 | 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 | 24 | 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 | 9 |
No. of Oxygen atom | 1 | No. of Arom Bond | 10 |
nHA | 2 | APOL | 50.735 |
nHD | 2 | BPOL | 26.357 |
QED | 0.85 |
Synth | 4.47 |
Natural Product Likeliness | 1.008 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.964 |
Pgp-sub | 0.016 |
HIA | 0.006 |
CACO-2 | -4.83 |
MDCK | 0.0000134 |
BBB | 0.762 |
PPB | 0.763333 |
VDSS | 2.115 |
FU | 0.232639 |
CYP1A2-inh | 0.266 |
CYP1A2-sub | 0.942 |
CYP2c19-inh | 0.185 |
CYP2c19-sub | 0.539 |
CYP2c9-inh | 0.033 |
CYP2c9-sub | 0.296 |
CYP2d6-inh | 0.9 |
CYP2d6-sub | 0.92 |
CYP3a4-inh | 0.425 |
CYP3a4-sub | 0.787 |
CL | 5.926 |
T12 | 0.451 |
hERG | 0.489 |
Ames | 0.018 |
ROA | 0.819 |
SkinSen | 0.043 |
Carcinogencity | 0.621 |
EI | 0.033 |
Respiratory | 0.955 |
NR-Aromatase | 0.012 |
Antiviral | Yes |
Prediction | 0.569749 |