Compound information
- Natural Products
- ZC1327418
- Molecular Formula
- C12H12N2O2S
- Molecular Weight
- 248.061948624 g/mol
- Structure
-
- IUPAC Name
- methyl N-(5-methyl-4-phenyl-thiazol-2-yl)carbamate
- InChI
- InChI=1S/C12H12N2O2S/c1-8-10(9-6-4-3-5-7-9)13-11(17-8)14-12(15)16-2/h3-7H,1-2H3,(H,13,14,15)
- InChI Key
- BGGLLMLUCHWGJR-UHFFFAOYSA-N
- SMILES
- COC(=O)Nc1nc(-c2ccccc2)c(C)s1
- Source
- ZINC000000995592
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 51.22 Å2 | LogP | 3.11 |
| LogS | -3.767 | LogD | 4.122 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.087 | Pgp substrate | 0.014 |
| HIA | 0.96 | F20 % | 0.992 |
| F30 % | 0.535 | Caco-2 | -4.507 |
| MDCK | -4.602 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.188 | PPB | 99.181 |
| VD | 0.62 | Fu | 1.735 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.788 |
| CYP2A6 substrate | 0.751 | CYP2B6 substrate | 0.794 |
| CYP2C19 inhibitor | 0.813 | CYP2C19 substrate | 0.864 |
| CYP2C8 substrate | 0.683 | CYP2C9 inhibitor | 0.839 |
| CYP2C9 substrate | 0.676 | CYP2D6 inhibitor | 0.189 |
| CYP2D6 substrate | 0.607 | CYP2E1 substrate | 0.762 |
| CYP3A4 inhibitor | 0.007 | CYP3A4 substrate | 0.979 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.409 | CL | 9.744 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.022 | Hepatotoxicity | 0.278 |
| Mutagenicity | 0.008 | Rat Oral Acute Toxicity | 0.071 |
| FDAMDD | 0.066 | Skin Sensitization | 0.728 |
| Carcinogenicity | 0.021 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.316 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.405 | IGC50 | 3.785 |
| LC50FM | 5.297 | LC50DM | 6.475 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.717 | NR-AR-LBD | 0.296 |
| NR-AhR | 0.979 | NR-Aromatase | 0.081 |
| NR-ER | 0.837 | NR-ER-LBD | 0.415 |
| NR-PPAR-gamma | 0.744 | SR-ARE | 0.666 |
| SR-ATAD5 | 0.825 | SR-HSE | 0.224 |
| SR-MMP | 0.938 | SR-p53 | 0.689 |
Similar covalent drugs
No similar covalent drugs found for this compound.