Compound information
- Natural Products
- ZC657566
- Molecular Formula
- C12H18N4O3S
- Molecular Weight
- 298.109961436 g/mol
- Structure
-
- IUPAC Name
- ethyl 4-[(5-methylthiazol-2-yl)carbamoyl]piperazine-1-carboxylate
- InChI
- InChI=1S/C12H18N4O3S/c1-3-19-12(18)16-6-4-15(5-7-16)11(17)14-10-13-8-9(2)20-10/h8H,3-7H2,1-2H3,(H,13,14,17)
- InChI Key
- TUSMUYGJUJOHKD-UHFFFAOYSA-N
- SMILES
- CCOC(=O)N1CCN(C(=O)Nc2ncc(C)s2)CC1
- Source
- ZINC000043386007
Warheads
- Urea carbonyl
-
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 2 |
| Heteroatom Count | 8 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 74.77 Å2 | LogP | 1.624 |
| LogS | -2.579 | LogD | 1.758 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.816 | Pgp substrate | 0.917 |
| HIA | 0.966 | F20 % | 0.697 |
| F30 % | 0.312 | Caco-2 | -4.461 |
| MDCK | -4.631 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.318 | PPB | 88.517 |
| VD | 0.906 | Fu | 0.822 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.317 | CYP1A2 substrate | 0.662 |
| CYP2A6 substrate | 0.448 | CYP2B6 substrate | 0.64 |
| CYP2C19 inhibitor | 0.622 | CYP2C19 substrate | 0.75 |
| CYP2C8 substrate | 0.557 | CYP2C9 inhibitor | 0.439 |
| CYP2C9 substrate | 0.892 | CYP2D6 inhibitor | 0.024 |
| CYP2D6 substrate | 0.683 | CYP2E1 substrate | 0.742 |
| CYP3A4 inhibitor | 0.012 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.813 | CL | 4.406 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.377 | Hepatotoxicity | 0.409 |
| Mutagenicity | 0.506 | Rat Oral Acute Toxicity | 0.346 |
| FDAMDD | 0.26 | Skin Sensitization | 0.021 |
| Carcinogenicity | 0.997 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.049 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.094 | IGC50 | 1.756 |
| LC50FM | 2.649 | LC50DM | -3.259 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.437 | NR-AR-LBD | 0.223 |
| NR-AhR | 0.827 | NR-Aromatase | 0.022 |
| NR-ER | 0.347 | NR-ER-LBD | 0.274 |
| NR-PPAR-gamma | 0.216 | SR-ARE | 0.615 |
| SR-ATAD5 | 0.58 | SR-HSE | 0.116 |
| SR-MMP | 0.01 | SR-p53 | 0.042 |
Similar covalent drugs
No similar covalent drugs found for this compound.