Compound information
- Natural Products
- ZC2157776
- Molecular Formula
- C13H14N2O2S
- Molecular Weight
- 262.077598688 g/mol
- Structure
-
- IUPAC Name
- ethyl N-(5-methyl-4-phenyl-thiazol-2-yl)carbamate
- InChI
- InChI=1S/C13H14N2O2S/c1-3-17-13(16)15-12-14-11(9(2)18-12)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3,(H,14,15,16)
- InChI Key
- IFFOBFOAKGBWME-UHFFFAOYSA-N
- SMILES
- CCOC(=O)Nc1nc(-c2ccccc2)c(C)s1
- Source
- ZINC000000476002
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 51.22 Å2 | LogP | 3.544 |
| LogS | -3.973 | LogD | 4.454 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.103 | Pgp substrate | 0.005 |
| HIA | 0.961 | F20 % | 0.993 |
| F30 % | 0.695 | Caco-2 | -4.479 |
| MDCK | -4.603 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.149 | PPB | 99.018 |
| VD | 0.868 | Fu | 1.743 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.775 |
| CYP2A6 substrate | 0.797 | CYP2B6 substrate | 0.811 |
| CYP2C19 inhibitor | 0.919 | CYP2C19 substrate | 0.856 |
| CYP2C8 substrate | 0.703 | CYP2C9 inhibitor | 0.958 |
| CYP2C9 substrate | 0.898 | CYP2D6 inhibitor | 0.042 |
| CYP2D6 substrate | 0.498 | CYP2E1 substrate | 0.806 |
| CYP3A4 inhibitor | 0.013 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.375 | CL | 9.437 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.033 | Hepatotoxicity | 0.353 |
| Mutagenicity | 0.006 | Rat Oral Acute Toxicity | 0.02 |
| FDAMDD | 0.043 | Skin Sensitization | 0.755 |
| Carcinogenicity | 0.046 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.006 | Respiratory Toxicity | 0.39 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.477 | IGC50 | 3.77 |
| LC50FM | 5.303 | LC50DM | 6.314 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.709 | NR-AR-LBD | 0.281 |
| NR-AhR | 0.976 | NR-Aromatase | 0.091 |
| NR-ER | 0.825 | NR-ER-LBD | 0.425 |
| NR-PPAR-gamma | 0.765 | SR-ARE | 0.688 |
| SR-ATAD5 | 0.81 | SR-HSE | 0.287 |
| SR-MMP | 0.947 | SR-p53 | 0.701 |
Similar covalent drugs
No similar covalent drugs found for this compound.