Compound information
- Natural Products
- ZC450360
- Molecular Formula
- C15H17NO4
- Molecular Weight
- 275.115758024 g/mol
- Structure
-
- IUPAC Name
- ethyl (3R)-1-benzyl-2,4-dioxo-piperidine-3-carboxylate
- InChI
- InChI=1S/C15H17NO4/c1-2-20-15(19)13-12(17)8-9-16(14(13)18)10-11-6-4-3-5-7-11/h3-7,13H,2,8-10H2,1H3/t13-/m1/s1
- InChI Key
- UHKZGSSYNVLIHY-CYBMUJFWSA-N
- SMILES
- CCOC(=O)[C@@H]1C(=O)CCN(Cc2ccccc2)C1=O
- Source
- ZINC000034745347
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 63.68 Å2 | LogP | 1.474 |
| LogS | -2.63 | LogD | 0.626 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.903 | Pgp substrate | 0.005 |
| HIA | 0.974 | F20 % | 0.778 |
| F30 % | 0.505 | Caco-2 | -4.897 |
| MDCK | -4.564 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.293 | PPB | 39.465 |
| VD | 1.093 | Fu | 0.285 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.316 | CYP1A2 substrate | 0.557 |
| CYP2A6 substrate | 0.519 | CYP2B6 substrate | 0.676 |
| CYP2C19 inhibitor | 0.376 | CYP2C19 substrate | 0.891 |
| CYP2C8 substrate | 0.627 | CYP2C9 inhibitor | 0.128 |
| CYP2C9 substrate | 0.022 | CYP2D6 inhibitor | 0.001 |
| CYP2D6 substrate | 0.274 | CYP2E1 substrate | 0.361 |
| CYP3A4 inhibitor | 0.021 | CYP3A4 substrate | 0.395 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.917 | CL | 8.108 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.044 | Hepatotoxicity | 0.864 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.122 |
| FDAMDD | 0.203 | Skin Sensitization | 0.849 |
| Carcinogenicity | 0.011 | Eye Corrosion | 0.0 |
| Eye Irritation | 0.44 | Respiratory Toxicity | 0.15 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.173 | IGC50 | 2.774 |
| LC50FM | 3.104 | LC50DM | 4.234 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.267 | NR-AR-LBD | 0.272 |
| NR-AhR | 0.006 | NR-Aromatase | 0.027 |
| NR-ER | 0.259 | NR-ER-LBD | 0.311 |
| NR-PPAR-gamma | 0.173 | SR-ARE | 0.056 |
| SR-ATAD5 | 0.242 | SR-HSE | 0.056 |
| SR-MMP | 0.007 | SR-p53 | 0.017 |
Similar covalent drugs
No similar covalent drugs found for this compound.