Chemoinformaics analysis of ACETYLACETONE
Molecular Weight | 100.117 | nRot | 2 |
Heavy Atom Molecular Weight | 92.053 | nRig | 2 |
Exact Molecular Weight | 100.052 | nRing | 0 |
Solubility: LogS | 0.14 | nHRing | 0 |
Solubility: LogP | -0.488 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 15 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 7 | 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 | 5 | 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 | 15.2883 |
nHD | 0 | BPOL | 9.76166 |
QED | 0.475 |
Synth | 2.173 |
Natural Product Likeliness | 0.486 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.012 |
Pgp-sub | 0.54 |
HIA | 0.006 |
CACO-2 | -4.627 |
MDCK | 0.0000204 |
BBB | 0.744 |
PPB | 0.305082 |
VDSS | 0.435 |
FU | 0.843071 |
CYP1A2-inh | 0.036 |
CYP1A2-sub | 0.531 |
CYP2c19-inh | 0.037 |
CYP2c19-sub | 0.796 |
CYP2c9-inh | 0.01 |
CYP2c9-sub | 0.663 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.615 |
CYP3a4-inh | 0.006 |
CYP3a4-sub | 0.289 |
CL | 7.603 |
T12 | 0.893 |
hERG | 0.053 |
Ames | 0.017 |
ROA | 0.702 |
SkinSen | 0.912 |
Carcinogencity | 0.033 |
EI | 0.982 |
Respiratory | 0.971 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.944861 |