Compound information
- Natural Products
- ZC823058
- Molecular Formula
- C12H13N3O2S
- Molecular Weight
- 263.072847656 g/mol
- Structure
-
- IUPAC Name
- 1-[(4-methoxyphenyl)methyl]-3-thiazol-2-yl-urea
- InChI
- InChI=1S/C12H13N3O2S/c1-17-10-4-2-9(3-5-10)8-14-11(16)15-12-13-6-7-18-12/h2-7H,8H2,1H3,(H2,13,14,15,16)
- InChI Key
- KPGUNVZQRIEODC-UHFFFAOYSA-N
- SMILES
- COc1ccc(CNC(=O)Nc2nccs2)cc1
- Source
- ZINC000042738091
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 63.25 Å2 | LogP | 1.97 |
| LogS | -3.614 | LogD | 2.662 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.048 | Pgp substrate | 0.082 |
| HIA | 0.32 | F20 % | 0.994 |
| F30 % | 0.088 | Caco-2 | -4.523 |
| MDCK | -4.787 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.396 | PPB | 99.626 |
| VD | 0.512 | Fu | 1.168 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.815 |
| CYP2A6 substrate | 0.533 | CYP2B6 substrate | 0.684 |
| CYP2C19 inhibitor | 0.828 | CYP2C19 substrate | 0.874 |
| CYP2C8 substrate | 0.86 | CYP2C9 inhibitor | 0.918 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.179 |
| CYP2D6 substrate | 0.972 | CYP2E1 substrate | 0.76 |
| CYP3A4 inhibitor | 0.691 | CYP3A4 substrate | 0.988 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.405 | CL | 9.08 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.067 | Hepatotoxicity | 0.389 |
| Mutagenicity | 0.026 | Rat Oral Acute Toxicity | 0.045 |
| FDAMDD | 0.112 | Skin Sensitization | 0.945 |
| Carcinogenicity | 0.057 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.668 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.319 | IGC50 | 2.339 |
| LC50FM | 3.401 | LC50DM | 3.84 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.189 | NR-AR-LBD | 0.238 |
| NR-AhR | 0.402 | NR-Aromatase | 0.028 |
| NR-ER | 0.587 | NR-ER-LBD | 0.259 |
| NR-PPAR-gamma | 0.377 | SR-ARE | 0.3 |
| SR-ATAD5 | 0.603 | SR-HSE | 0.05 |
| SR-MMP | 0.307 | SR-p53 | 0.035 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.