Chemoinformaics analysis of Pent-3-en-2-one
Molecular Weight | 84.118 | nRot | 1 |
Heavy Atom Molecular Weight | 76.054 | nRig | 2 |
Exact Molecular Weight | 84.0575 | nRing | 0 |
Solubility: LogS | -0.287 | nHRing | 0 |
Solubility: LogP | 0.663 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 14 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 6 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | 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 | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 14.4863 |
nHD | 0 | BPOL | 8.89366 |
QED | 0.435 |
Synth | 2.83 |
Natural Product Likeliness | 1.367 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.004 |
HIA | 0.006 |
CACO-2 | -4.243 |
MDCK | 0.0000345 |
BBB | 0.99 |
PPB | 0.578377 |
VDSS | 1.058 |
FU | 0.514613 |
CYP1A2-inh | 0.323 |
CYP1A2-sub | 0.543 |
CYP2c19-inh | 0.057 |
CYP2c19-sub | 0.843 |
CYP2c9-inh | 0.011 |
CYP2c9-sub | 0.388 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.577 |
CYP3a4-inh | 0.005 |
CYP3a4-sub | 0.366 |
CL | 7.721 |
T12 | 0.844 |
hERG | 0.011 |
Ames | 0.827 |
ROA | 0.373 |
SkinSen | 0.948 |
Carcinogencity | 0.894 |
EI | 0.994 |
Respiratory | 0.937 |
NR-Aromatase | 0.006 |
Antiviral | No |
Prediction | 0.955861 |