Compound information
- Natural Products
- ZC758031
- Molecular Formula
- C10H11N3O2S
- Molecular Weight
- 237.057197592 g/mol
- Structure
-
- IUPAC Name
- 1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-urea
- InChI
- InChI=1S/C10H11N3O2S/c1-11-9(14)13-10-12-7-4-3-6(15-2)5-8(7)16-10/h3-5H,1-2H3,(H2,11,12,13,14)
- InChI Key
- FBYMWYBOTQNVPE-UHFFFAOYSA-N
- SMILES
- CNC(=O)Nc1nc2ccc(OC)cc2s1
- Source
- ZINC000000712157
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 63.25 Å2 | LogP | 2.046 |
| LogS | -3.893 | LogD | 2.53 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.081 | Pgp substrate | 0.026 |
| HIA | 0.956 | F20 % | 0.992 |
| F30 % | 0.314 | Caco-2 | -4.716 |
| MDCK | -4.585 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.234 | PPB | 99.083 |
| VD | 0.689 | Fu | 1.16 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.832 |
| CYP2A6 substrate | 0.76 | CYP2B6 substrate | 0.754 |
| CYP2C19 inhibitor | 0.706 | CYP2C19 substrate | 0.876 |
| CYP2C8 substrate | 0.635 | CYP2C9 inhibitor | 0.289 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.174 |
| CYP2D6 substrate | 0.922 | CYP2E1 substrate | 0.91 |
| CYP3A4 inhibitor | 0.277 | CYP3A4 substrate | 0.993 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.606 | CL | 8.953 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.021 | Hepatotoxicity | 0.23 |
| Mutagenicity | 0.085 | Rat Oral Acute Toxicity | 0.031 |
| FDAMDD | 0.185 | Skin Sensitization | 0.88 |
| Carcinogenicity | 0.17 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.361 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.721 | IGC50 | 2.682 |
| LC50FM | 3.705 | LC50DM | 5.04 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.505 | NR-AR-LBD | 0.357 |
| NR-AhR | 0.989 | NR-Aromatase | 0.037 |
| NR-ER | 0.673 | NR-ER-LBD | 0.355 |
| NR-PPAR-gamma | 0.52 | SR-ARE | 0.81 |
| SR-ATAD5 | 0.767 | SR-HSE | 0.075 |
| SR-MMP | 0.894 | SR-p53 | 0.73 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.