Chemoinformaics analysis of Mesityl oxide
Molecular Weight | 98.145 | nRot | 1 |
Heavy Atom Molecular Weight | 88.065 | nRig | 2 |
Exact Molecular Weight | 98.0732 | nRing | 0 |
Solubility: LogS | -0.616 | nHRing | 0 |
Solubility: LogP | 1.007 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 17 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 7 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 6 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 17.4899 |
nHD | 0 | BPOL | 10.9001 |
QED | 0.455 |
Synth | 2.586 |
Natural Product Likeliness | 1.339 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.007 |
HIA | 0.005 |
CACO-2 | -4.293 |
MDCK | 0.0000273 |
BBB | 0.984 |
PPB | 0.601234 |
VDSS | 1.518 |
FU | 0.565353 |
CYP1A2-inh | 0.496 |
CYP1A2-sub | 0.557 |
CYP2c19-inh | 0.273 |
CYP2c19-sub | 0.873 |
CYP2c9-inh | 0.046 |
CYP2c9-sub | 0.241 |
CYP2d6-inh | 0.024 |
CYP2d6-sub | 0.434 |
CYP3a4-inh | 0.006 |
CYP3a4-sub | 0.419 |
CL | 7.976 |
T12 | 0.851 |
hERG | 0.01 |
Ames | 0.025 |
ROA | 0.038 |
SkinSen | 0.922 |
Carcinogencity | 0.79 |
EI | 0.988 |
Respiratory | 0.479 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.952376 |