Compound information
- Natural Products
- ZC1280656
- Molecular Formula
- C15H19ClN2O3
- Molecular Weight
- 310.108420148 g/mol
- Structure
-
- IUPAC Name
- ethyl 4-(3-chloro-4-methyl-benzoyl)piperazine-1-carboxylate
- InChI
- InChI=1S/C15H19ClN2O3/c1-3-21-15(20)18-8-6-17(7-9-18)14(19)12-5-4-11(2)13(16)10-12/h4-5,10H,3,6-9H2,1-2H3
- InChI Key
- DZGUHTNSUBQDPQ-UHFFFAOYSA-N
- SMILES
- CCOC(=O)N1CCN(C(=O)c2ccc(C)c(Cl)c2)CC1
- Source
- ZINC000000317842
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 49.85 Å2 | LogP | 2.623 |
| LogS | -3.07 | LogD | 2.772 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.666 | Pgp substrate | 0.016 |
| HIA | 0.977 | F20 % | 0.854 |
| F30 % | 0.654 | Caco-2 | -4.374 |
| MDCK | -4.63 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.003 | PPB | 87.328 |
| VD | 1.038 | Fu | 1.019 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.45 | CYP1A2 substrate | 0.67 |
| CYP2A6 substrate | 0.638 | CYP2B6 substrate | 0.744 |
| CYP2C19 inhibitor | 0.827 | CYP2C19 substrate | 0.755 |
| CYP2C8 substrate | 0.691 | CYP2C9 inhibitor | 0.305 |
| CYP2C9 substrate | 0.956 | CYP2D6 inhibitor | 0.058 |
| CYP2D6 substrate | 0.497 | CYP2E1 substrate | 0.696 |
| CYP3A4 inhibitor | 0.113 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.659 | CL | 1.494 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.157 | Hepatotoxicity | 0.888 |
| Mutagenicity | 0.068 | Rat Oral Acute Toxicity | 0.437 |
| FDAMDD | 0.148 | Skin Sensitization | 0.004 |
| Carcinogenicity | 0.756 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.025 | Respiratory Toxicity | 0.006 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.394 | IGC50 | 3.367 |
| LC50FM | 1.445 | LC50DM | -0.2 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.592 | NR-AR-LBD | 0.222 |
| NR-AhR | 0.357 | NR-Aromatase | 0.029 |
| NR-ER | 0.344 | NR-ER-LBD | 0.394 |
| NR-PPAR-gamma | 0.123 | SR-ARE | 0.543 |
| SR-ATAD5 | 0.383 | SR-HSE | 0.125 |
| SR-MMP | 0.005 | SR-p53 | 0.038 |
Similar covalent drugs
No similar covalent drugs found for this compound.