Chemoinformaics analysis of 2,4,6-Heptanetrione
Molecular Weight | 142.154 | nRot | 4 |
Heavy Atom Molecular Weight | 132.074 | nRig | 3 |
Exact Molecular Weight | 142.063 | nRing | 0 |
Solubility: LogS | -0.493 | nHRing | 0 |
Solubility: LogP | -0.521 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 20 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | 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 | 7 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 20.7639 |
nHD | 0 | BPOL | 12.6361 |
QED | 0.537 |
Synth | 2.459 |
Natural Product Likeliness | 0.776 |
NR-PPAR-gamma | 0.282 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.335 |
Pgp-sub | 0.964 |
HIA | 0.008 |
CACO-2 | -4.926 |
MDCK | 0.000019 |
BBB | 0.439 |
PPB | 0.380918 |
VDSS | 0.389 |
FU | 0.818962 |
CYP1A2-inh | 0.013 |
CYP1A2-sub | 0.358 |
CYP2c19-inh | 0.026 |
CYP2c19-sub | 0.274 |
CYP2c9-inh | 0.011 |
CYP2c9-sub | 0.616 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.248 |
CYP3a4-inh | 0.007 |
CYP3a4-sub | 0.272 |
CL | 5.3 |
T12 | 0.93 |
hERG | 0.089 |
Ames | 0.057 |
ROA | 0.645 |
SkinSen | 0.936 |
Carcinogencity | 0.017 |
EI | 0.962 |
Respiratory | 0.982 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.941151 |