Chemoinformaics analysis of 2-Dioxo-
Molecular Weight | 442.497 | nRot | 3 |
Heavy Atom Molecular Weight | 420.321 | nRig | 30 |
Exact Molecular Weight | 442.131 | nRing | 5 |
Solubility: LogS | -5.581 | nHRing | 2 |
Solubility: LogP | 2.823 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 53 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 2 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 21 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 4 | No. of Arom Atom | 10 |
No. of Oxygen atom | 5 | No. of Arom Bond | 11 |
nHA | 5 | APOL | 61.0494 |
nHD | 2 | BPOL | 34.7506 |
QED | 0.704 |
Synth | 3.282 |
Natural Product Likeliness | -1.429 |
NR-PPAR-gamma | 0.073 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.621 |
Pgp-sub | 0 |
HIA | 0.006 |
CACO-2 | -5.236 |
MDCK | 0.0000246 |
BBB | 0.145 |
PPB | 0.965432 |
VDSS | 0.351 |
FU | 0.0193711 |
CYP1A2-inh | 0.075 |
CYP1A2-sub | 0.578 |
CYP2c19-inh | 0.841 |
CYP2c19-sub | 0.901 |
CYP2c9-inh | 0.914 |
CYP2c9-sub | 0.98 |
CYP2d6-inh | 0.494 |
CYP2d6-sub | 0.092 |
CYP3a4-inh | 0.826 |
CYP3a4-sub | 0.866 |
CL | 0.961 |
T12 | 0.239 |
hERG | 0.033 |
Ames | 0.036 |
ROA | 0.76 |
SkinSen | 0.468 |
Carcinogencity | 0.091 |
EI | 0.007 |
Respiratory | 0.027 |
NR-Aromatase | 0.008 |
Antiviral | Yes |
Prediction | 0.744558 |