Chemoinformaics analysis of 4,4-DIMETHYLOXOLANE-2,3-DIONE
Molecular Weight | 128.127 | nRot | 0 |
Heavy Atom Molecular Weight | 120.063 | nRig | 6 |
Exact Molecular Weight | 128.047 | nRing | 1 |
Solubility: LogS | -3.007 | nHRing | 1 |
Solubility: LogP | 2.143 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 17 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 9 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 8 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 6 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 17.7603 |
nHD | 0 | BPOL | 11.4977 |
QED | 0.554 |
Synth | 3.171 |
Natural Product Likeliness | 0.934 |
NR-PPAR-gamma | 0.958 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.027 |
Pgp-sub | 0.001 |
HIA | 0.017 |
CACO-2 | -5.11 |
MDCK | 0.00000945 |
BBB | 0.892 |
PPB | 0.664729 |
VDSS | 0.315 |
FU | 0.235011 |
CYP1A2-inh | 0.043 |
CYP1A2-sub | 0.613 |
CYP2c19-inh | 0.027 |
CYP2c19-sub | 0.178 |
CYP2c9-inh | 0.038 |
CYP2c9-sub | 0.939 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.57 |
CYP3a4-inh | 0.006 |
CYP3a4-sub | 0.048 |
CL | 12.918 |
T12 | 0.883 |
hERG | 0.007 |
Ames | 0.023 |
ROA | 0.033 |
SkinSen | 0.882 |
Carcinogencity | 0.82 |
EI | 0.972 |
Respiratory | 0.254 |
NR-Aromatase | 0.018 |
Antiviral | No |
Prediction | 0.940761 |