Chemoinformaics analysis of 4-Hydroxyhexan-3-one
Molecular Weight | 116.16 | nRot | 3 |
Heavy Atom Molecular Weight | 104.064 | nRig | 2 |
Exact Molecular Weight | 116.084 | nRing | 0 |
Solubility: LogS | -5.569 | nHRing | 0 |
Solubility: LogP | 6.171 | 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 | 8 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | 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 | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 19.6255 |
nHD | 1 | BPOL | 12.9065 |
QED | 0.237 |
Synth | 2.245 |
Natural Product Likeliness | 1.167 |
NR-PPAR-gamma | 0.687 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.003 |
HIA | 0.005 |
CACO-2 | -4.671 |
MDCK | 0.0000134 |
BBB | 0.953 |
PPB | 0.932754 |
VDSS | 3.331 |
FU | 0.0253182 |
CYP1A2-inh | 0.612 |
CYP1A2-sub | 0.198 |
CYP2c19-inh | 0.452 |
CYP2c19-sub | 0.066 |
CYP2c9-inh | 0.304 |
CYP2c9-sub | 0.936 |
CYP2d6-inh | 0.3 |
CYP2d6-sub | 0.237 |
CYP3a4-inh | 0.39 |
CYP3a4-sub | 0.05 |
CL | 4.447 |
T12 | 0.199 |
hERG | 0.23 |
Ames | 0.025 |
ROA | 0.011 |
SkinSen | 0.981 |
Carcinogencity | 0.24 |
EI | 0.96 |
Respiratory | 0.935 |
NR-Aromatase | 0.296 |
Antiviral | No |
Prediction | 0.950833 |