Chemoinformaics analysis of 2,5-Octanedione
Molecular Weight | 142.198 | nRot | 5 |
Heavy Atom Molecular Weight | 128.086 | nRig | 1 |
Exact Molecular Weight | 142.099 | nRing | 0 |
Solubility: LogS | -8.162 | nHRing | 0 |
Solubility: LogP | 14.634 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 24 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 8 | 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 | 24.2991 |
nHD | 0 | BPOL | 15.7809 |
QED | 0.062 |
Synth | 1.945 |
Natural Product Likeliness | 0.103 |
NR-PPAR-gamma | 0.026 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -5.418 |
MDCK | 0.00000177 |
BBB | 0.001 |
PPB | 1.01637 |
VDSS | 4.738 |
FU | 0.00612266 |
CYP1A2-inh | 0.022 |
CYP1A2-sub | 0.107 |
CYP2c19-inh | 0.089 |
CYP2c19-sub | 0.042 |
CYP2c9-inh | 0.012 |
CYP2c9-sub | 0.975 |
CYP2d6-inh | 0.024 |
CYP2d6-sub | 0.006 |
CYP3a4-inh | 0.134 |
CYP3a4-sub | 0.009 |
CL | 4.611 |
T12 | 0.008 |
hERG | 0.665 |
Ames | 0.005 |
ROA | 0.006 |
SkinSen | 0.986 |
Carcinogencity | 0.015 |
EI | 0.913 |
Respiratory | 0.433 |
NR-Aromatase | 0.054 |
Antiviral | No |
Prediction | 0.950314 |