Compound information
- Natural Products
- ZC3106239
- Molecular Formula
- C15H11Cl2N3O2S
- Molecular Weight
- 366.994902952 g/mol
- Structure
-
- IUPAC Name
- 1-(2,6-dichlorophenyl)-3-(6-methoxy-1,3-benzothiazol-2-yl)urea
- InChI
- InChI=1S/C15H11Cl2N3O2S/c1-22-8-5-6-11-12(7-8)23-15(18-11)20-14(21)19-13-9(16)3-2-4-10(13)17/h2-7H,1H3,(H2,18,19,20,21)
- InChI Key
- JVJRTFXHKZXTCQ-UHFFFAOYSA-N
- SMILES
- COc1ccc2nc(NC(=O)Nc3c(Cl)cccc3Cl)sc2c1
- Source
- ZINC000001590160
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 63.25 Å2 | LogP | 4.405 |
| LogS | -5.962 | LogD | 4.485 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.13 | Pgp substrate | 0.002 |
| HIA | 0.958 | F20 % | 0.988 |
| F30 % | 0.869 | Caco-2 | -4.786 |
| MDCK | -4.566 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.011 | PPB | 98.339 |
| VD | 0.611 | Fu | 1.952 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.99 | CYP1A2 substrate | 0.855 |
| CYP2A6 substrate | 0.756 | CYP2B6 substrate | 0.774 |
| CYP2C19 inhibitor | 0.852 | CYP2C19 substrate | 0.942 |
| CYP2C8 substrate | 0.819 | CYP2C9 inhibitor | 0.663 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.451 |
| CYP2D6 substrate | 0.831 | CYP2E1 substrate | 0.837 |
| CYP3A4 inhibitor | 0.561 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.384 | CL | 5.705 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.025 | Hepatotoxicity | 0.844 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.064 |
| FDAMDD | 0.242 | Skin Sensitization | 0.469 |
| Carcinogenicity | 0.083 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.656 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.367 | IGC50 | 3.655 |
| LC50FM | 4.979 | LC50DM | 6.243 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.693 | NR-AR-LBD | 0.41 |
| NR-AhR | 0.992 | NR-Aromatase | 0.048 |
| NR-ER | 0.79 | NR-ER-LBD | 0.585 |
| NR-PPAR-gamma | 0.793 | SR-ARE | 0.896 |
| SR-ATAD5 | 0.8 | SR-HSE | 0.171 |
| SR-MMP | 0.973 | SR-p53 | 0.884 |
Similar covalent drugs
No similar covalent drugs found for this compound.