Compound information
- Natural Products
- ZC934823
- Molecular Formula
- C16H20N4O4
- Molecular Weight
- 332.14845512 g/mol
- Structure
-
- IUPAC Name
- ethyl 4-[(2-methyl-1,3-benzoxazol-5-yl)carbamoyl]piperazine-1-carboxylate
- InChI
- InChI=1S/C16H20N4O4/c1-3-23-16(22)20-8-6-19(7-9-20)15(21)18-12-4-5-14-13(10-12)17-11(2)24-14/h4-5,10H,3,6-9H2,1-2H3,(H,18,21)
- InChI Key
- HVCQUUWKSBSXON-UHFFFAOYSA-N
- SMILES
- CCOC(=O)N1CCN(C(=O)Nc2ccc3oc(C)nc3c2)CC1
- Source
- ZINC000000470372
Warheads
- Urea carbonyl
-
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 87.91 Å2 | LogP | 1.946 |
| LogS | -3.256 | LogD | 2.021 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.873 | Pgp substrate | 0.781 |
| HIA | 0.972 | F20 % | 0.828 |
| F30 % | 0.608 | Caco-2 | -4.551 |
| MDCK | -4.806 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.098 | PPB | 24.792 |
| VD | 0.863 | Fu | 0.76 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.156 | CYP1A2 substrate | 0.786 |
| CYP2A6 substrate | 0.6 | CYP2B6 substrate | 0.744 |
| CYP2C19 inhibitor | 0.89 | CYP2C19 substrate | 0.875 |
| CYP2C8 substrate | 0.652 | CYP2C9 inhibitor | 0.562 |
| CYP2C9 substrate | 0.849 | CYP2D6 inhibitor | 0.053 |
| CYP2D6 substrate | 0.918 | CYP2E1 substrate | 0.73 |
| CYP3A4 inhibitor | 0.024 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.833 | CL | 3.91 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.156 | Hepatotoxicity | 0.431 |
| Mutagenicity | 0.284 | Rat Oral Acute Toxicity | 0.545 |
| FDAMDD | 0.663 | Skin Sensitization | 0.003 |
| Carcinogenicity | 0.957 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.233 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.546 | IGC50 | 2.044 |
| LC50FM | -1.8 | LC50DM | -7.882 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.508 | NR-AR-LBD | 0.358 |
| NR-AhR | 0.879 | NR-Aromatase | 0.024 |
| NR-ER | 0.476 | NR-ER-LBD | 0.29 |
| NR-PPAR-gamma | 0.243 | SR-ARE | 0.826 |
| SR-ATAD5 | 0.58 | SR-HSE | 0.119 |
| SR-MMP | 0.012 | SR-p53 | 0.439 |
Similar covalent drugs
No similar covalent drugs found for this compound.