Chemoinformaics analysis of CINCHONAMINONE
Molecular Weight | 312.413 | nRot | 6 |
Heavy Atom Molecular Weight | 288.221 | nRig | 18 |
Exact Molecular Weight | 312.184 | nRing | 3 |
Solubility: LogS | -3.183 | nHRing | 2 |
Solubility: LogP | 2.495 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 47 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | 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 | 9 |
No. of Oxygen atom | 2 | No. of Arom Bond | 10 |
nHA | 3 | APOL | 51.537 |
nHD | 3 | BPOL | 26.085 |
QED | 0.567 |
Synth | 3.607 |
Natural Product Likeliness | 0.693 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.897 |
Pgp-sub | 0.221 |
HIA | 0.056 |
CACO-2 | -5.265 |
MDCK | 0.00000617 |
BBB | 0.423 |
PPB | 0.417929 |
VDSS | 2.278 |
FU | 0.540947 |
CYP1A2-inh | 0.535 |
CYP1A2-sub | 0.46 |
CYP2c19-inh | 0.06 |
CYP2c19-sub | 0.454 |
CYP2c9-inh | 0.01 |
CYP2c9-sub | 0.116 |
CYP2d6-inh | 0.904 |
CYP2d6-sub | 0.867 |
CYP3a4-inh | 0.71 |
CYP3a4-sub | 0.564 |
CL | 7.425 |
T12 | 0.367 |
hERG | 0.335 |
Ames | 0.039 |
ROA | 0.763 |
SkinSen | 0.412 |
Carcinogencity | 0.072 |
EI | 0.03 |
Respiratory | 0.963 |
NR-Aromatase | 0.007 |
Antiviral | Yes |
Prediction | 0.693284 |