Chemoinformaics analysis of Cinchonidine
Molecular Weight | 294.398 | nRot | 3 |
Heavy Atom Molecular Weight | 272.222 | nRig | 21 |
Exact Molecular Weight | 294.173 | nRing | 5 |
Solubility: LogS | -2.651 | nHRing | 4 |
Solubility: LogP | 2.594 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 44 | 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 | 22 | 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 | 49.4014 |
nHD | 1 | BPOL | 24.9206 |
QED | 0.883 |
Synth | 4.484 |
Natural Product Likeliness | 0.878 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.924 |
Pgp-sub | 0.015 |
HIA | 0.019 |
CACO-2 | -4.583 |
MDCK | 0.0000191 |
BBB | 0.842 |
PPB | 0.74359 |
VDSS | 3.703 |
FU | 0.335425 |
CYP1A2-inh | 0.112 |
CYP1A2-sub | 0.886 |
CYP2c19-inh | 0.125 |
CYP2c19-sub | 0.894 |
CYP2c9-inh | 0.035 |
CYP2c9-sub | 0.212 |
CYP2d6-inh | 0.963 |
CYP2d6-sub | 0.928 |
CYP3a4-inh | 0.245 |
CYP3a4-sub | 0.694 |
CL | 2.561 |
T12 | 0.201 |
hERG | 0.279 |
Ames | 0.11 |
ROA | 0.488 |
SkinSen | 0.041 |
Carcinogencity | 0.246 |
EI | 0.016 |
Respiratory | 0.964 |
NR-Aromatase | 0.012 |
Antiviral | Yes |
Prediction | 0.507466 |