Chemoinformaics analysis of 2,3-PENTANEDIONE
Molecular Weight | 100.117 | nRot | 2 |
Heavy Atom Molecular Weight | 92.053 | nRig | 2 |
Exact Molecular Weight | 100.052 | nRing | 0 |
Solubility: LogS | -0.179 | nHRing | 0 |
Solubility: LogP | 0.505 | 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 | 2.489 |
Natural Product Likeliness | 0.508 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.006 |
Pgp-sub | 0.001 |
HIA | 0.008 |
CACO-2 | -4.329 |
MDCK | 0.0000305 |
BBB | 0.985 |
PPB | 0.562168 |
VDSS | 0.31 |
FU | 0.629759 |
CYP1A2-inh | 0.292 |
CYP1A2-sub | 0.605 |
CYP2c19-inh | 0.06 |
CYP2c19-sub | 0.655 |
CYP2c9-inh | 0.012 |
CYP2c9-sub | 0.397 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.307 |
CYP3a4-inh | 0.006 |
CYP3a4-sub | 0.273 |
CL | 7.39 |
T12 | 0.761 |
hERG | 0.023 |
Ames | 0.699 |
ROA | 0.152 |
SkinSen | 0.734 |
Carcinogencity | 0.043 |
EI | 0.992 |
Respiratory | 0.595 |
NR-Aromatase | 0.01 |
Antiviral | No |
Prediction | 0.944861 |