Chemoinformaics analysis of 2, 3-Dihydro-3,5-dihydroxy-6-methyl-4H-pyran-4-one
Molecular Weight | 158.153 | nRot | 1 |
Heavy Atom Molecular Weight | 148.073 | nRig | 8 |
Exact Molecular Weight | 158.058 | nRing | 1 |
Solubility: LogS | -0.756 | nHRing | 1 |
Solubility: LogP | -0.37 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 21 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | 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 | 7 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 21.5659 |
nHD | 1 | BPOL | 14.3721 |
QED | 0.485 |
Synth | 3.98 |
Natural Product Likeliness | 1.949 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.002 |
HIA | 0.007 |
CACO-2 | -4.601 |
MDCK | 0.0000329 |
BBB | 0.935 |
PPB | 0.167391 |
VDSS | 0.411 |
FU | 0.791779 |
CYP1A2-inh | 0.018 |
CYP1A2-sub | 0.485 |
CYP2c19-inh | 0.023 |
CYP2c19-sub | 0.541 |
CYP2c9-inh | 0.01 |
CYP2c9-sub | 0.029 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.173 |
CYP3a4-inh | 0.006 |
CYP3a4-sub | 0.252 |
CL | 5.544 |
T12 | 0.634 |
hERG | 0.031 |
Ames | 0.866 |
ROA | 0.23 |
SkinSen | 0.453 |
Carcinogencity | 0.093 |
EI | 0.854 |
Respiratory | 0.279 |
NR-Aromatase | 0.018 |
Antiviral | No |
Prediction | 0.918648 |