Compound information
- Natural Products
- ZC1706120
- Molecular Formula
- C14H15N3O3S
- Molecular Weight
- 305.08341234 g/mol
- Structure
-
- IUPAC Name
- ethyl 4-methyl-2-(phenylcarbamoylamino)thiazole-5-carboxylate
- InChI
- InChI=1S/C14H15N3O3S/c1-3-20-12(18)11-9(2)15-14(21-11)17-13(19)16-10-7-5-4-6-8-10/h4-8H,3H2,1-2H3,(H2,15,16,17,19)
- InChI Key
- AIIUEMKMJFUMMX-UHFFFAOYSA-N
- SMILES
- CCOC(=O)c1sc(NC(=O)Nc2ccccc2)nc1C
- Source
- ZINC000000242239
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 80.32 Å2 | LogP | 3.404 |
| LogS | -4.266 | LogD | 3.633 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.946 | Pgp substrate | 0.003 |
| HIA | 0.965 | F20 % | 0.98 |
| F30 % | 0.04 | Caco-2 | -5.339 |
| MDCK | -4.317 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.272 | PPB | 98.47 |
| VD | 0.654 | Fu | 1.837 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.797 |
| CYP2A6 substrate | 0.763 | CYP2B6 substrate | 0.749 |
| CYP2C19 inhibitor | 0.944 | CYP2C19 substrate | 0.854 |
| CYP2C8 substrate | 0.76 | CYP2C9 inhibitor | 0.941 |
| CYP2C9 substrate | 0.984 | CYP2D6 inhibitor | 0.534 |
| CYP2D6 substrate | 0.342 | CYP2E1 substrate | 0.408 |
| CYP3A4 inhibitor | 0.015 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.566 | CL | 10.525 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.064 | Hepatotoxicity | 0.453 |
| Mutagenicity | 0.023 | Rat Oral Acute Toxicity | 0.006 |
| FDAMDD | 0.056 | Skin Sensitization | 0.748 |
| Carcinogenicity | 0.492 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.356 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.57 | IGC50 | 2.689 |
| LC50FM | 4.843 | LC50DM | 4.2 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.49 | NR-AR-LBD | 0.233 |
| NR-AhR | 0.977 | NR-Aromatase | 0.03 |
| NR-ER | 0.661 | NR-ER-LBD | 0.375 |
| NR-PPAR-gamma | 0.394 | SR-ARE | 0.115 |
| SR-ATAD5 | 0.664 | SR-HSE | 0.081 |
| SR-MMP | 0.879 | SR-p53 | 0.255 |
Similar covalent drugs
No similar covalent drugs found for this compound.