Chemoinformaics analysis of Isounonal
Molecular Weight | 296.278 | nRot | 2 |
Heavy Atom Molecular Weight | 284.182 | nRig | 19 |
Exact Molecular Weight | 296.068 | nRing | 3 |
Solubility: LogS | -3.862 | nHRing | 1 |
Solubility: LogP | 4.098 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 34 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 5 | No. of Arom Bond | 17 |
nHA | 5 | APOL | 40.4015 |
nHD | 2 | BPOL | 15.5105 |
QED | 0.71 |
Synth | 2.598 |
Natural Product Likeliness | 1.345 |
NR-PPAR-gamma | 0.95 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.008 |
Pgp-sub | 0.043 |
HIA | 0.014 |
CACO-2 | -4.901 |
MDCK | 0.0000135 |
BBB | 0.026 |
PPB | 0.974917 |
VDSS | 0.498 |
FU | 0.0235886 |
CYP1A2-inh | 0.928 |
CYP1A2-sub | 0.166 |
CYP2c19-inh | 0.259 |
CYP2c19-sub | 0.07 |
CYP2c9-inh | 0.647 |
CYP2c9-sub | 0.65 |
CYP2d6-inh | 0.145 |
CYP2d6-sub | 0.213 |
CYP3a4-inh | 0.22 |
CYP3a4-sub | 0.106 |
CL | 1.747 |
T12 | 0.405 |
hERG | 0.002 |
Ames | 0.443 |
ROA | 0.101 |
SkinSen | 0.705 |
Carcinogencity | 0.623 |
EI | 0.837 |
Respiratory | 0.755 |
NR-Aromatase | 0.877 |
Antiviral | Yes |
Prediction | 0.784245 |