Chemoinformaics analysis of 2,4-DIHYDROXY-2,5-DIMETHYL-3(2H)-FURANONE
Molecular Weight | 144.126 | nRot | 0 |
Heavy Atom Molecular Weight | 136.062 | nRig | 7 |
Exact Molecular Weight | 144.042 | nRing | 1 |
Solubility: LogS | -1.001 | nHRing | 1 |
Solubility: LogP | -0.453 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 18 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 8 | 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 | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 18.5623 |
nHD | 2 | BPOL | 10.6297 |
QED | 0.454 |
Synth | 4.196 |
Natural Product Likeliness | 1.487 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.003 |
Pgp-sub | 0.001 |
HIA | 0.008 |
CACO-2 | -4.68 |
MDCK | 0.0000454 |
BBB | 0.936 |
PPB | 0.176364 |
VDSS | 0.618 |
FU | 0.672337 |
CYP1A2-inh | 0.025 |
CYP1A2-sub | 0.802 |
CYP2c19-inh | 0.03 |
CYP2c19-sub | 0.782 |
CYP2c9-inh | 0.005 |
CYP2c9-sub | 0.058 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.193 |
CYP3a4-inh | 0.005 |
CYP3a4-sub | 0.501 |
CL | 3.462 |
T12 | 0.621 |
hERG | 0.019 |
Ames | 0.148 |
ROA | 0.02 |
SkinSen | 0.409 |
Carcinogencity | 0.018 |
EI | 0.93 |
Respiratory | 0.73 |
NR-Aromatase | 0.102 |
Antiviral | No |
Prediction | 0.945296 |