Chemoinformaics analysis of 1,3-Dioxolane-2-propanoic acid, 2-methyl-, ethyl ester
Molecular Weight | 188.223 | nRot | 4 |
Heavy Atom Molecular Weight | 172.095 | nRig | 6 |
Exact Molecular Weight | 188.105 | nRing | 1 |
Solubility: LogS | -0.696 | nHRing | 1 |
Solubility: LogP | 0.851 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 29 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 9 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 28.9067 |
nHD | 0 | BPOL | 22.1273 |
QED | 0.619 |
Synth | 2.577 |
Natural Product Likeliness | 0.093 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.004 |
Pgp-sub | 0 |
HIA | 0.001 |
CACO-2 | -4.353 |
MDCK | 0.0000499 |
BBB | 0.866 |
PPB | 0.263454 |
VDSS | 1.061 |
FU | 0.601668 |
CYP1A2-inh | 0.063 |
CYP1A2-sub | 0.51 |
CYP2c19-inh | 0.391 |
CYP2c19-sub | 0.76 |
CYP2c9-inh | 0.036 |
CYP2c9-sub | 0.122 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.214 |
CYP3a4-inh | 0.018 |
CYP3a4-sub | 0.292 |
CL | 11.645 |
T12 | 0.838 |
hERG | 0.083 |
Ames | 0.168 |
ROA | 0.007 |
SkinSen | 0.371 |
Carcinogencity | 0.084 |
EI | 0.904 |
Respiratory | 0.017 |
NR-Aromatase | 0.028 |
Antiviral | No |
Prediction | 0.929507 |