Chemoinformaics analysis of Afzelchin-4 ? ?8
Molecular Weight | 546.528 | nRot | 3 |
Heavy Atom Molecular Weight | 520.32 | nRig | 34 |
Exact Molecular Weight | 546.153 | nRing | 6 |
Solubility: LogS | -3.926 | nHRing | 2 |
Solubility: LogP | 2.827 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 66 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 40 | No. of Aromatic Carbocycles | 4 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 24 |
No. of Oxygen atom | 10 | No. of Arom Bond | 24 |
nHA | 10 | APOL | 75.4566 |
nHD | 8 | BPOL | 29.5554 |
QED | 0.189 |
Synth | 4.326 |
Natural Product Likeliness | 1.895 |
NR-PPAR-gamma | 0.937 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.064 |
Pgp-sub | 0 |
HIA | 0.871 |
CACO-2 | -6.533 |
MDCK | 0.00000459 |
BBB | 0.01 |
PPB | 0.960992 |
VDSS | 0.535 |
FU | 0.0412848 |
CYP1A2-inh | 0.018 |
CYP1A2-sub | 0.122 |
CYP2c19-inh | 0.1 |
CYP2c19-sub | 0.058 |
CYP2c9-inh | 0.776 |
CYP2c9-sub | 0.99 |
CYP2d6-inh | 0.167 |
CYP2d6-sub | 0.359 |
CYP3a4-inh | 0.2 |
CYP3a4-sub | 0.642 |
CL | 9.923 |
T12 | 0.388 |
hERG | 0.067 |
Ames | 0.178 |
ROA | 0.835 |
SkinSen | 0.918 |
Carcinogencity | 0.044 |
EI | 0.829 |
Respiratory | 0.031 |
NR-Aromatase | 0.919 |
Antiviral | Yes |
Prediction | 0.706353 |