Chemoinformaics analysis of 2-(Ethoxymethyl)-3,5-dihydroxypyran-4-one
Molecular Weight | 186.163 | nRot | 3 |
Heavy Atom Molecular Weight | 176.083 | nRig | 7 |
Exact Molecular Weight | 186.053 | nRing | 1 |
Solubility: LogS | -1.075 | nHRing | 1 |
Solubility: LogP | -0.298 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 23 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 8 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 5 | No. of Arom Bond | 6 |
nHA | 5 | APOL | 24.0379 |
nHD | 2 | BPOL | 14.3721 |
QED | 0.722 |
Synth | 3.104 |
Natural Product Likeliness | 1.273 |
NR-PPAR-gamma | 0.447 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.008 |
HIA | 0.012 |
CACO-2 | -4.616 |
MDCK | 0.0000174 |
BBB | 0.051 |
PPB | 0.720456 |
VDSS | 0.518 |
FU | 0.458654 |
CYP1A2-inh | 0.069 |
CYP1A2-sub | 0.397 |
CYP2c19-inh | 0.036 |
CYP2c19-sub | 0.063 |
CYP2c9-inh | 0.035 |
CYP2c9-sub | 0.176 |
CYP2d6-inh | 0.013 |
CYP2d6-sub | 0.181 |
CYP3a4-inh | 0.018 |
CYP3a4-sub | 0.081 |
CL | 7.639 |
T12 | 0.915 |
hERG | 0.111 |
Ames | 0.125 |
ROA | 0.234 |
SkinSen | 0.808 |
Carcinogencity | 0.594 |
EI | 0.657 |
Respiratory | 0.128 |
NR-Aromatase | 0.161 |
Antiviral | No |
Prediction | 0.889272 |