Chemoinformaics analysis of 5-HEXEN-2-ONE
Molecular Weight | 98.145 | nRot | 3 |
Heavy Atom Molecular Weight | 88.065 | nRig | 2 |
Exact Molecular Weight | 98.0732 | nRing | 0 |
Solubility: LogS | -0.415 | nHRing | 0 |
Solubility: LogP | 0.867 | 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 | 0.489 |
Synth | 2.383 |
Natural Product Likeliness | 1.259 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.002 |
HIA | 0.005 |
CACO-2 | -4.31 |
MDCK | 0.0000287 |
BBB | 0.992 |
PPB | 0.667756 |
VDSS | 0.756 |
FU | 0.429937 |
CYP1A2-inh | 0.22 |
CYP1A2-sub | 0.868 |
CYP2c19-inh | 0.091 |
CYP2c19-sub | 0.846 |
CYP2c9-inh | 0.015 |
CYP2c9-sub | 0.818 |
CYP2d6-inh | 0.013 |
CYP2d6-sub | 0.894 |
CYP3a4-inh | 0.023 |
CYP3a4-sub | 0.239 |
CL | 8.342 |
T12 | 0.845 |
hERG | 0.009 |
Ames | 0.032 |
ROA | 0.175 |
SkinSen | 0.715 |
Carcinogencity | 0.149 |
EI | 0.991 |
Respiratory | 0.354 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.952376 |