Chemoinformaics analysis of Methoxyacetone
Molecular Weight | 88.106 | nRot | 2 |
Heavy Atom Molecular Weight | 80.042 | nRig | 1 |
Exact Molecular Weight | 88.0524 | nRing | 0 |
Solubility: LogS | 0.852 | nHRing | 0 |
Solubility: LogP | -0.402 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 14 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 6 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 8 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 4 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 13.6183 |
nHD | 0 | BPOL | 10.6297 |
QED | 0.482 |
Synth | 2.275 |
Natural Product Likeliness | -0.272 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.025 |
HIA | 0.009 |
CACO-2 | -4.345 |
MDCK | 0.0000194 |
BBB | 0.59 |
PPB | 0.119476 |
VDSS | 0.797 |
FU | 0.893751 |
CYP1A2-inh | 0.054 |
CYP1A2-sub | 0.802 |
CYP2c19-inh | 0.023 |
CYP2c19-sub | 0.788 |
CYP2c9-inh | 0.005 |
CYP2c9-sub | 0.08 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.53 |
CYP3a4-inh | 0.005 |
CYP3a4-sub | 0.285 |
CL | 5.951 |
T12 | 0.858 |
hERG | 0.033 |
Ames | 0.049 |
ROA | 0.053 |
SkinSen | 0.665 |
Carcinogencity | 0.11 |
EI | 0.994 |
Respiratory | 0.034 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.984927 |