Compound information
- Natural Products
- ZC60991
- Molecular Formula
- C9H15NO3
- Molecular Weight
- 185.10519334 g/mol
- Structure
-
- IUPAC Name
- ethyl (4S)-1-methyl-3-oxo-piperidine-4-carboxylate
- InChI
- InChI=1S/C9H15NO3/c1-3-13-9(12)7-4-5-10(2)6-8(7)11/h7H,3-6H2,1-2H3/t7-/m0/s1
- InChI Key
- XLBIKRRKMNWZIG-ZETCQYMHSA-N
- SMILES
- CCOC(=O)[C@H]1CCN(C)CC1=O
- Source
- ZINC000145912581
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 46.61 Å2 | LogP | 0.223 |
| LogS | 0.003 | LogD | -0.687 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.043 | Pgp substrate | 0.076 |
| HIA | 0.961 | F20 % | 0.993 |
| F30 % | 0.91 | Caco-2 | -4.52 |
| MDCK | -4.244 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.324 | PPB | 22.337 |
| VD | 1.084 | Fu | -0.018 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.514 |
| CYP2A6 substrate | 0.461 | CYP2B6 substrate | 0.672 |
| CYP2C19 inhibitor | 0.063 | CYP2C19 substrate | 0.825 |
| CYP2C8 substrate | 0.498 | CYP2C9 inhibitor | 0.014 |
| CYP2C9 substrate | 0.655 | CYP2D6 inhibitor | 0.005 |
| CYP2D6 substrate | 0.719 | CYP2E1 substrate | 0.313 |
| CYP3A4 inhibitor | 0.006 | CYP3A4 substrate | 0.941 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.883 | CL | 12.77 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.316 | Hepatotoxicity | 0.165 |
| Mutagenicity | 0.427 | Rat Oral Acute Toxicity | 0.082 |
| FDAMDD | 0.328 | Skin Sensitization | 0.8 |
| Carcinogenicity | 0.327 | Eye Corrosion | 0.045 |
| Eye Irritation | 0.744 | Respiratory Toxicity | 0.874 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.246 | IGC50 | 1.578 |
| LC50FM | 2.851 | LC50DM | 2.887 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.207 | NR-AR-LBD | 0.515 |
| NR-AhR | 0.003 | NR-Aromatase | 0.027 |
| NR-ER | 0.317 | NR-ER-LBD | 0.343 |
| NR-PPAR-gamma | 0.166 | SR-ARE | 0.023 |
| SR-ATAD5 | 0.362 | SR-HSE | 0.062 |
| SR-MMP | 0.007 | SR-p53 | 0.013 |
Similar covalent drugs
No similar covalent drugs found for this compound.