Chemoinformaics analysis of Azimine
Molecular Weight | 422.61 | nRot | 0 |
Heavy Atom Molecular Weight | 380.274 | nRig | 30 |
Exact Molecular Weight | 422.314 | nRing | 6 |
Solubility: LogS | -2.825 | nHRing | 6 |
Solubility: LogP | 3.106 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 72 | No. of Aliphatic Hetero Cycles | 6 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 4 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 42 | No. of Saturated Hetero Cycles | 6 |
No. of Carbon atom | 24 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 73.4933 |
nHD | 2 | BPOL | 48.4827 |
QED | 0.575 |
Synth | 5.964 |
Natural Product Likeliness | 1.009 |
NR-PPAR-gamma | 0.021 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.842 |
Pgp-sub | 0.914 |
HIA | 0.422 |
CACO-2 | -4.9 |
MDCK | 0.0000756 |
BBB | 0.026 |
PPB | 0.576332 |
VDSS | 0.772 |
FU | 0.315959 |
CYP1A2-inh | 0.029 |
CYP1A2-sub | 0.085 |
CYP2c19-inh | 0.268 |
CYP2c19-sub | 0.065 |
CYP2c9-inh | 0.016 |
CYP2c9-sub | 0.083 |
CYP2d6-inh | 0.961 |
CYP2d6-sub | 0.886 |
CYP3a4-inh | 0.696 |
CYP3a4-sub | 0.504 |
CL | 2.15 |
T12 | 0.226 |
hERG | 0.748 |
Ames | 0.013 |
ROA | 0.03 |
SkinSen | 0.685 |
Carcinogencity | 0.048 |
EI | 0.005 |
Respiratory | 0.941 |
NR-Aromatase | 0.055 |
Antiviral | Yes |
Prediction | 0.656029 |