Chemoinformaics analysis of Proresidor
Molecular Weight | 664.66 | nRot | 7 |
Heavy Atom Molecular Weight | 628.372 | nRig | 43 |
Exact Molecular Weight | 664.216 | nRing | 8 |
Solubility: LogS | -4.381 | nHRing | 4 |
Solubility: LogP | 2.54 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 84 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 48 | No. of Aromatic Carbocycles | 3 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 35 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 18 |
No. of Oxygen atom | 13 | No. of Arom Bond | 18 |
nHA | 13 | APOL | 92.8805 |
nHD | 2 | BPOL | 54.3435 |
QED | 0.357 |
Synth | 4.838 |
Natural Product Likeliness | 1.454 |
NR-PPAR-gamma | 0.006 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.834 |
Pgp-sub | 0.982 |
HIA | 0.003 |
CACO-2 | -5.439 |
MDCK | 0.0000536 |
BBB | 0.024 |
PPB | 0.956268 |
VDSS | 0.607 |
FU | 0.0159577 |
CYP1A2-inh | 0.013 |
CYP1A2-sub | 0.976 |
CYP2c19-inh | 0.398 |
CYP2c19-sub | 0.892 |
CYP2c9-inh | 0.579 |
CYP2c9-sub | 0.061 |
CYP2d6-inh | 0.187 |
CYP2d6-sub | 0.221 |
CYP3a4-inh | 0.923 |
CYP3a4-sub | 0.915 |
CL | 4.247 |
T12 | 0.093 |
hERG | 0.161 |
Ames | 0.749 |
ROA | 0.039 |
SkinSen | 0.177 |
Carcinogencity | 0.075 |
EI | 0.01 |
Respiratory | 0.714 |
NR-Aromatase | 0.581 |
Antiviral | Yes |
Prediction | 0.871146 |