Chemoinformaics analysis of 9-Epiquinine
Molecular Weight | 324.424 | nRot | 4 |
Heavy Atom Molecular Weight | 300.232 | nRig | 21 |
Exact Molecular Weight | 324.184 | nRing | 5 |
Solubility: LogS | -2.751 | nHRing | 4 |
Solubility: LogP | 2.719 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 48 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | 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 | 20 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 10 |
No. of Oxygen atom | 2 | No. of Arom Bond | 11 |
nHA | 4 | APOL | 53.207 |
nHD | 1 | BPOL | 28.663 |
QED | 0.878 |
Synth | 4.516 |
Natural Product Likeliness | 0.831 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.965 |
Pgp-sub | 0.164 |
HIA | 0.027 |
CACO-2 | -4.61 |
MDCK | 0.0000162 |
BBB | 0.868 |
PPB | 0.812537 |
VDSS | 2.704 |
FU | 0.184919 |
CYP1A2-inh | 0.103 |
CYP1A2-sub | 0.953 |
CYP2c19-inh | 0.182 |
CYP2c19-sub | 0.935 |
CYP2c9-inh | 0.042 |
CYP2c9-sub | 0.364 |
CYP2d6-inh | 0.97 |
CYP2d6-sub | 0.942 |
CYP3a4-inh | 0.28 |
CYP3a4-sub | 0.742 |
CL | 3.316 |
T12 | 0.22 |
hERG | 0.683 |
Ames | 0.158 |
ROA | 0.323 |
SkinSen | 0.052 |
Carcinogencity | 0.226 |
EI | 0.012 |
Respiratory | 0.941 |
NR-Aromatase | 0.014 |
Antiviral | Yes |
Prediction | 0.70397 |