Chemoinformaics analysis of 3-Hexen-2-one
Molecular Weight | 98.145 | nRot | 2 |
Heavy Atom Molecular Weight | 88.065 | nRig | 2 |
Exact Molecular Weight | 98.0732 | nRing | 0 |
Solubility: LogS | -5.948 | nHRing | 0 |
Solubility: LogP | 6.31 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 17 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 7 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | 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 | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 17.4899 |
nHD | 0 | BPOL | 10.9001 |
QED | 0.257 |
Synth | 2.174 |
Natural Product Likeliness | 1.391 |
NR-PPAR-gamma | 0.173 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.016 |
Pgp-sub | 0.001 |
HIA | 0.006 |
CACO-2 | -4.696 |
MDCK | 0.0000192 |
BBB | 0.805 |
PPB | 0.973872 |
VDSS | 2.289 |
FU | 0.0183553 |
CYP1A2-inh | 0.865 |
CYP1A2-sub | 0.221 |
CYP2c19-inh | 0.621 |
CYP2c19-sub | 0.302 |
CYP2c9-inh | 0.304 |
CYP2c9-sub | 0.955 |
CYP2d6-inh | 0.132 |
CYP2d6-sub | 0.31 |
CYP3a4-inh | 0.381 |
CYP3a4-sub | 0.08 |
CL | 2.569 |
T12 | 0.215 |
hERG | 0.062 |
Ames | 0.198 |
ROA | 0.186 |
SkinSen | 0.978 |
Carcinogencity | 0.376 |
EI | 0.958 |
Respiratory | 0.965 |
NR-Aromatase | 0.044 |
Antiviral | No |
Prediction | 0.952376 |