Chemoinformaics analysis of Cinchonicinol
Molecular Weight | 296.414 | nRot | 5 |
Heavy Atom Molecular Weight | 272.222 | nRig | 18 |
Exact Molecular Weight | 296.189 | nRing | 3 |
Solubility: LogS | -2.589 | nHRing | 2 |
Solubility: LogP | 2.694 | No. of Aliphatic Rings | 1 |
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 | 1 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 19 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 10 |
No. of Oxygen atom | 1 | No. of Arom Bond | 11 |
nHA | 3 | APOL | 50.735 |
nHD | 2 | BPOL | 25.787 |
QED | 0.831 |
Synth | 3.571 |
Natural Product Likeliness | 0.878 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.577 |
Pgp-sub | 0.937 |
HIA | 0.005 |
CACO-2 | -4.973 |
MDCK | 0.000014 |
BBB | 0.404 |
PPB | 0.580618 |
VDSS | 3.311 |
FU | 0.582888 |
CYP1A2-inh | 0.322 |
CYP1A2-sub | 0.521 |
CYP2c19-inh | 0.05 |
CYP2c19-sub | 0.903 |
CYP2c9-inh | 0.008 |
CYP2c9-sub | 0.113 |
CYP2d6-inh | 0.889 |
CYP2d6-sub | 0.905 |
CYP3a4-inh | 0.481 |
CYP3a4-sub | 0.736 |
CL | 3.574 |
T12 | 0.301 |
hERG | 0.744 |
Ames | 0.04 |
ROA | 0.853 |
SkinSen | 0.489 |
Carcinogencity | 0.038 |
EI | 0.076 |
Respiratory | 0.965 |
NR-Aromatase | 0.029 |
Antiviral | No |
Prediction | 0.650748 |