Chemoinformaics analysis of 2,3-Hexanedione
Molecular Weight | 114.144 | nRot | 3 |
Heavy Atom Molecular Weight | 104.064 | nRig | 1 |
Exact Molecular Weight | 114.068 | nRing | 0 |
Solubility: LogS | -8.411 | nHRing | 0 |
Solubility: LogP | 16.202 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 18 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 8 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | 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 | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 18.2919 |
nHD | 0 | BPOL | 11.7681 |
QED | 0.053 |
Synth | 2.005 |
Natural Product Likeliness | 0.093 |
NR-PPAR-gamma | 0.016 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.005 |
CACO-2 | -5.554 |
MDCK | 0.000000936 |
BBB | 0 |
PPB | 1.04088 |
VDSS | 5.306 |
FU | 0.00463235 |
CYP1A2-inh | 0.013 |
CYP1A2-sub | 0.093 |
CYP2c19-inh | 0.07 |
CYP2c19-sub | 0.039 |
CYP2c9-inh | 0.006 |
CYP2c9-sub | 0.981 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.004 |
CYP3a4-inh | 0.102 |
CYP3a4-sub | 0.006 |
CL | 4.5 |
T12 | 0.004 |
hERG | 0.674 |
Ames | 0.005 |
ROA | 0.004 |
SkinSen | 0.989 |
Carcinogencity | 0.011 |
EI | 0.912 |
Respiratory | 0.329 |
NR-Aromatase | 0.035 |
Antiviral | No |
Prediction | 0.945276 |