Chemoinformaics analysis of CANADINE
Molecular Weight | 339.391 | nRot | 2 |
Heavy Atom Molecular Weight | 318.223 | nRig | 25 |
Exact Molecular Weight | 339.147 | nRing | 5 |
Solubility: LogS | -2.468 | nHRing | 3 |
Solubility: LogP | 2.956 | 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 | 25 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 21 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 12 |
No. of Oxygen atom | 4 | No. of Arom Bond | 12 |
nHA | 5 | APOL | 51.7107 |
nHD | 0 | BPOL | 29.7213 |
QED | 0.841 |
Synth | 2.982 |
Natural Product Likeliness | 1.029 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.132 |
Pgp-sub | 0.619 |
HIA | 0.001 |
CACO-2 | -5.091 |
MDCK | 0.000029 |
BBB | 0.987 |
PPB | 0.954367 |
VDSS | 1.226 |
FU | 0.0313146 |
CYP1A2-inh | 0.821 |
CYP1A2-sub | 0.943 |
CYP2c19-inh | 0.817 |
CYP2c19-sub | 0.912 |
CYP2c9-inh | 0.026 |
CYP2c9-sub | 0.74 |
CYP2d6-inh | 0.971 |
CYP2d6-sub | 0.93 |
CYP3a4-inh | 0.927 |
CYP3a4-sub | 0.919 |
CL | 16.129 |
T12 | 0.406 |
hERG | 0.283 |
Ames | 0.298 |
ROA | 0.605 |
SkinSen | 0.212 |
Carcinogencity | 0.9 |
EI | 0.012 |
Respiratory | 0.919 |
NR-Aromatase | 0.253 |
Antiviral | Yes |
Prediction | 0.624737 |