Chemoinformaics analysis of 4-Hydroxy-5-methylfuran-3-carboxylic acid
Molecular Weight | 142.11 | nRot | 1 |
Heavy Atom Molecular Weight | 136.062 | nRig | 21 |
Exact Molecular Weight | 142.027 | nRing | 1 |
Solubility: LogS | -2.323 | nHRing | 1 |
Solubility: LogP | 1.375 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 16 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 6 | 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 | 5 |
No. of Oxygen atom | 4 | No. of Arom Bond | 5 |
nHA | 3 | APOL | 17.2288 |
nHD | 2 | BPOL | 8.62324 |
QED | 0.87 |
Synth | 4.238 |
Natural Product Likeliness | 2.339 |
NR-PPAR-gamma | 0.015 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.164 |
HIA | 0.008 |
CACO-2 | -4.802 |
MDCK | 0.000018 |
BBB | 0.975 |
PPB | 0.536929 |
VDSS | 1.874 |
FU | 0.369846 |
CYP1A2-inh | 0.126 |
CYP1A2-sub | 0.947 |
CYP2c19-inh | 0.217 |
CYP2c19-sub | 0.9 |
CYP2c9-inh | 0.071 |
CYP2c9-sub | 0.543 |
CYP2d6-inh | 0.336 |
CYP2d6-sub | 0.811 |
CYP3a4-inh | 0.471 |
CYP3a4-sub | 0.928 |
CL | 6.091 |
T12 | 0.587 |
hERG | 0.052 |
Ames | 0.052 |
ROA | 0.561 |
SkinSen | 0.091 |
Carcinogencity | 0.279 |
EI | 0.012 |
Respiratory | 0.905 |
NR-Aromatase | 0.737 |
Antiviral | No |
Prediction | 0.931808 |