Chemoinformaics analysis of 2-methyl-3-oxo-
Molecular Weight | 318.373 | nRot | 6 |
Heavy Atom Molecular Weight | 296.197 | nRig | 15 |
Exact Molecular Weight | 318.158 | nRing | 2 |
Solubility: LogS | -1.46 | nHRing | 1 |
Solubility: LogP | 1.199 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 45 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 17 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 48.4674 |
nHD | 0 | BPOL | 29.8306 |
QED | 0.593 |
Synth | 2.801 |
Natural Product Likeliness | -0.09 |
NR-PPAR-gamma | 0.008 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.037 |
Pgp-sub | 0.008 |
HIA | 0.004 |
CACO-2 | -4.694 |
MDCK | 0.0000332 |
BBB | 0.867 |
PPB | 0.385477 |
VDSS | 1.081 |
FU | 0.62291 |
CYP1A2-inh | 0.036 |
CYP1A2-sub | 0.098 |
CYP2c19-inh | 0.256 |
CYP2c19-sub | 0.53 |
CYP2c9-inh | 0.045 |
CYP2c9-sub | 0.135 |
CYP2d6-inh | 0.032 |
CYP2d6-sub | 0.241 |
CYP3a4-inh | 0.086 |
CYP3a4-sub | 0.531 |
CL | 4.1 |
T12 | 0.85 |
hERG | 0.158 |
Ames | 0.036 |
ROA | 0.047 |
SkinSen | 0.922 |
Carcinogencity | 0.029 |
EI | 0.022 |
Respiratory | 0.071 |
NR-Aromatase | 0.069 |
Antiviral | Yes |
Prediction | 0.787309 |