Compound information
- Natural Products
- ZC1162733
- Molecular Formula
- C12H12N2O3S
- Molecular Weight
- 264.056863244 g/mol
- Structure
-
- IUPAC Name
- methyl N-[4-(4-methoxyphenyl)thiazol-2-yl]carbamate
- InChI
- InChI=1S/C12H12N2O3S/c1-16-9-5-3-8(4-6-9)10-7-18-11(13-10)14-12(15)17-2/h3-7H,1-2H3,(H,13,14,15)
- InChI Key
- WRMLXVIRNXJCJQ-UHFFFAOYSA-N
- SMILES
- COC(=O)Nc1nc(-c2ccc(OC)cc2)cs1
- Source
- ZINC000001054121
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 60.45 Å2 | LogP | 3.179 |
| LogS | -3.733 | LogD | 3.894 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.16 | Pgp substrate | 0.002 |
| HIA | 0.962 | F20 % | 0.993 |
| F30 % | 0.208 | Caco-2 | -4.482 |
| MDCK | -4.678 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.06 | PPB | 99.769 |
| VD | 0.745 | Fu | 1.277 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.723 |
| CYP2A6 substrate | 0.561 | CYP2B6 substrate | 0.692 |
| CYP2C19 inhibitor | 0.696 | CYP2C19 substrate | 0.868 |
| CYP2C8 substrate | 0.708 | CYP2C9 inhibitor | 0.789 |
| CYP2C9 substrate | 0.976 | CYP2D6 inhibitor | 0.193 |
| CYP2D6 substrate | 0.917 | CYP2E1 substrate | 0.587 |
| CYP3A4 inhibitor | 0.123 | CYP3A4 substrate | 0.956 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.325 | CL | 9.523 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.091 | Hepatotoxicity | 0.171 |
| Mutagenicity | 0.841 | Rat Oral Acute Toxicity | 0.035 |
| FDAMDD | 0.138 | Skin Sensitization | 0.374 |
| Carcinogenicity | 0.032 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.547 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.476 | IGC50 | 3.625 |
| LC50FM | 5.428 | LC50DM | 6.768 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.787 | NR-AR-LBD | 0.373 |
| NR-AhR | 0.974 | NR-Aromatase | 0.067 |
| NR-ER | 0.877 | NR-ER-LBD | 0.577 |
| NR-PPAR-gamma | 0.835 | SR-ARE | 0.857 |
| SR-ATAD5 | 0.885 | SR-HSE | 0.409 |
| SR-MMP | 0.955 | SR-p53 | 0.787 |
Similar covalent drugs
No similar covalent drugs found for this compound.