Compound information
- Natural Products
- ZC2838758
- Molecular Formula
- C15H12ClN3O2S
- Molecular Weight
- 333.033875304 g/mol
- Structure
-
- IUPAC Name
- 1-(4-chlorophenyl)-3-(6-methoxy-1,3-benzothiazol-2-yl)urea
- InChI
- InChI=1S/C15H12ClN3O2S/c1-21-11-6-7-12-13(8-11)22-15(18-12)19-14(20)17-10-4-2-9(16)3-5-10/h2-8H,1H3,(H2,17,18,19,20)
- InChI Key
- JEAPDUIQVDFIQE-UHFFFAOYSA-N
- SMILES
- COc1ccc2nc(NC(=O)Nc3ccc(Cl)cc3)sc2c1
- Source
- ZINC000000198965
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 63.25 Å2 | LogP | 4.277 |
| LogS | -5.61 | LogD | 4.289 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.619 | Pgp substrate | 0.021 |
| HIA | 0.962 | F20 % | 0.992 |
| F30 % | 0.755 | Caco-2 | -4.774 |
| MDCK | -4.569 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.037 | PPB | 99.915 |
| VD | 0.652 | Fu | 2.053 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.866 |
| CYP2A6 substrate | 0.685 | CYP2B6 substrate | 0.736 |
| CYP2C19 inhibitor | 0.923 | CYP2C19 substrate | 0.934 |
| CYP2C8 substrate | 0.875 | CYP2C9 inhibitor | 0.549 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.94 |
| CYP2D6 substrate | 0.936 | CYP2E1 substrate | 0.864 |
| CYP3A4 inhibitor | 0.365 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.367 | CL | 8.096 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.026 | Hepatotoxicity | 0.811 |
| Mutagenicity | 0.015 | Rat Oral Acute Toxicity | 0.006 |
| FDAMDD | 0.263 | Skin Sensitization | 0.642 |
| Carcinogenicity | 0.196 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.699 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.439 | IGC50 | 3.653 |
| LC50FM | 4.911 | LC50DM | 6.315 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.721 | NR-AR-LBD | 0.402 |
| NR-AhR | 0.994 | NR-Aromatase | 0.059 |
| NR-ER | 0.82 | NR-ER-LBD | 0.538 |
| NR-PPAR-gamma | 0.765 | SR-ARE | 0.922 |
| SR-ATAD5 | 0.822 | SR-HSE | 0.145 |
| SR-MMP | 0.982 | SR-p53 | 0.888 |
Similar covalent drugs
No similar covalent drugs found for this compound.