Compound information
- Natural Products
- ZC61372
- Molecular Formula
- C9H15NO3
- Molecular Weight
- 185.10519334 g/mol
- Structure
-
- IUPAC Name
- ethyl (4R)-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-/m1/s1
- InChI Key
- XLBIKRRKMNWZIG-SSDOTTSWSA-N
- SMILES
- CCOC(=O)[C@@H]1CCN(C)CC1=O
- Source
- ZINC000145912390
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 | 0.318 |
| LogS | -0.27 | LogD | -0.536 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.066 | Pgp substrate | 0.013 |
| HIA | 0.964 | F20 % | 0.986 |
| F30 % | 0.921 | Caco-2 | -4.472 |
| MDCK | -4.209 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.291 | PPB | 24.588 |
| VD | 1.193 | Fu | -0.022 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.0 | CYP1A2 substrate | 0.527 |
| CYP2A6 substrate | 0.455 | CYP2B6 substrate | 0.634 |
| CYP2C19 inhibitor | 0.134 | CYP2C19 substrate | 0.676 |
| CYP2C8 substrate | 0.427 | CYP2C9 inhibitor | 0.006 |
| CYP2C9 substrate | 0.588 | CYP2D6 inhibitor | 0.011 |
| CYP2D6 substrate | 0.605 | CYP2E1 substrate | 0.235 |
| CYP3A4 inhibitor | 0.003 | CYP3A4 substrate | 0.972 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.911 | CL | 8.658 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.441 | Hepatotoxicity | 0.202 |
| Mutagenicity | 0.085 | Rat Oral Acute Toxicity | 0.076 |
| FDAMDD | 0.106 | Skin Sensitization | 0.949 |
| Carcinogenicity | 0.08 | Eye Corrosion | 0.301 |
| Eye Irritation | 0.822 | Respiratory Toxicity | 0.733 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.382 | IGC50 | 1.433 |
| LC50FM | 2.837 | LC50DM | 2.601 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.343 | NR-AR-LBD | 0.331 |
| NR-AhR | 0.004 | NR-Aromatase | 0.021 |
| NR-ER | 0.35 | NR-ER-LBD | 0.31 |
| NR-PPAR-gamma | 0.147 | SR-ARE | 0.027 |
| SR-ATAD5 | 0.281 | SR-HSE | 0.062 |
| SR-MMP | 0.007 | SR-p53 | 0.025 |
Similar covalent drugs
No similar covalent drugs found for this compound.