Compound information
- Natural Products
- ZC2089159
- Molecular Formula
- C13H14N2O2S
- Molecular Weight
- 262.077598688 g/mol
- Structure
-
- IUPAC Name
- ethyl N-[4-(p-tolyl)thiazol-2-yl]carbamate
- InChI
- InChI=1S/C13H14N2O2S/c1-3-17-13(16)15-12-14-11(8-18-12)10-6-4-9(2)5-7-10/h4-8H,3H2,1-2H3,(H,14,15,16)
- InChI Key
- SNIUVMGZLDYZNV-UHFFFAOYSA-N
- SMILES
- CCOC(=O)Nc1nc(-c2ccc(C)cc2)cs1
- Source
- ZINC000000142490
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 | 4.011 |
| LogS | -4.344 | LogD | 4.603 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.514 | Pgp substrate | 0.001 |
| HIA | 0.955 | F20 % | 0.993 |
| F30 % | 0.619 | Caco-2 | -4.425 |
| MDCK | -4.633 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.047 | PPB | 98.96 |
| VD | 0.88 | Fu | 1.76 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.804 |
| CYP2A6 substrate | 0.741 | CYP2B6 substrate | 0.78 |
| CYP2C19 inhibitor | 0.859 | CYP2C19 substrate | 0.895 |
| CYP2C8 substrate | 0.803 | CYP2C9 inhibitor | 0.873 |
| CYP2C9 substrate | 0.991 | CYP2D6 inhibitor | 0.031 |
| CYP2D6 substrate | 0.873 | CYP2E1 substrate | 0.716 |
| CYP3A4 inhibitor | 0.074 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.226 | CL | 8.098 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.046 | Hepatotoxicity | 0.362 |
| Mutagenicity | 0.308 | Rat Oral Acute Toxicity | 0.01 |
| FDAMDD | 0.049 | Skin Sensitization | 0.598 |
| Carcinogenicity | 0.021 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.006 | Respiratory Toxicity | 0.141 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.714 | IGC50 | 3.836 |
| LC50FM | 5.469 | LC50DM | 6.229 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.713 | NR-AR-LBD | 0.321 |
| NR-AhR | 0.976 | NR-Aromatase | 0.068 |
| NR-ER | 0.864 | NR-ER-LBD | 0.548 |
| NR-PPAR-gamma | 0.85 | SR-ARE | 0.788 |
| SR-ATAD5 | 0.847 | SR-HSE | 0.529 |
| SR-MMP | 0.97 | SR-p53 | 0.748 |
Similar covalent drugs
No similar covalent drugs found for this compound.