Compound information
- Natural Products
- ZC647404
- Molecular Formula
- C11H13N3O3S
- Molecular Weight
- 267.067762276 g/mol
- Structure
-
- IUPAC Name
- 1-(2-hydroxyethyl)-3-(6-methoxy-1,3-benzothiazol-2-yl)urea
- InChI
- InChI=1S/C11H13N3O3S/c1-17-7-2-3-8-9(6-7)18-11(13-8)14-10(16)12-4-5-15/h2-3,6,15H,4-5H2,1H3,(H2,12,13,14,16)
- InChI Key
- ZIXVIIJBGNGIFV-UHFFFAOYSA-N
- SMILES
- COc1ccc2nc(NC(=O)NCCO)sc2c1
- Source
- ZINC000065452181
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 83.48 Å2 | LogP | 1.501 |
| LogS | -3.723 | LogD | 1.95 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.033 | Pgp substrate | 0.238 |
| HIA | 0.615 | F20 % | 0.869 |
| F30 % | 0.02 | Caco-2 | -4.875 |
| MDCK | -4.735 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.49 | PPB | 64.394 |
| VD | 0.899 | Fu | 0.875 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.796 |
| CYP2A6 substrate | 0.818 | CYP2B6 substrate | 0.817 |
| CYP2C19 inhibitor | 0.255 | CYP2C19 substrate | 0.872 |
| CYP2C8 substrate | 0.603 | CYP2C9 inhibitor | 0.305 |
| CYP2C9 substrate | 0.838 | CYP2D6 inhibitor | 0.025 |
| CYP2D6 substrate | 0.962 | CYP2E1 substrate | 0.564 |
| CYP3A4 inhibitor | 0.077 | CYP3A4 substrate | 0.984 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.567 | CL | 9.804 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.023 | Hepatotoxicity | 0.131 |
| Mutagenicity | 0.308 | Rat Oral Acute Toxicity | 0.027 |
| FDAMDD | 0.307 | Skin Sensitization | 0.8 |
| Carcinogenicity | 0.166 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.331 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.046 | IGC50 | 2.288 |
| LC50FM | 2.64 | LC50DM | 1.627 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.452 | NR-AR-LBD | 0.34 |
| NR-AhR | 0.983 | NR-Aromatase | 0.035 |
| NR-ER | 0.57 | NR-ER-LBD | 0.327 |
| NR-PPAR-gamma | 0.452 | SR-ARE | 0.5 |
| SR-ATAD5 | 0.743 | SR-HSE | 0.082 |
| SR-MMP | 0.67 | SR-p53 | 0.65 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.