Chemoinformaics analysis of PERADIONE
Molecular Weight | 466.662 | nRot | 2 |
Heavy Atom Molecular Weight | 424.326 | nRig | 29 |
Exact Molecular Weight | 466.308 | nRing | 6 |
Solubility: LogS | -5.448 | nHRing | 1 |
Solubility: LogP | 6.684 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 76 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 42 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 30 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 81.3133 |
nHD | 1 | BPOL | 45.6067 |
QED | 0.426 |
Synth | 6.976 |
Natural Product Likeliness | 2.326 |
NR-PPAR-gamma | 0.045 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.5 |
Pgp-sub | 0 |
HIA | 0.491 |
CACO-2 | -5.059 |
MDCK | 0.0000172 |
BBB | 0.983 |
PPB | 0.963956 |
VDSS | 1.971 |
FU | 0.034818 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.973 |
CYP2c19-inh | 0.303 |
CYP2c19-sub | 0.94 |
CYP2c9-inh | 0.124 |
CYP2c9-sub | 0.054 |
CYP2d6-inh | 0.012 |
CYP2d6-sub | 0.108 |
CYP3a4-inh | 0.9 |
CYP3a4-sub | 0.938 |
CL | 17.273 |
T12 | 0.007 |
hERG | 0.002 |
Ames | 0.473 |
ROA | 0.994 |
SkinSen | 0.011 |
Carcinogencity | 0.834 |
EI | 0.104 |
Respiratory | 0.973 |
NR-Aromatase | 0.956 |
Antiviral | Yes |
Prediction | 0.815081 |