Compound information
- Natural Products
- ZC3073600
- Molecular Formula
- C15H11Cl2N3O2S
- Molecular Weight
- 366.994902952 g/mol
- Structure
-
- IUPAC Name
- 1-(3,4-dichlorophenyl)-3-(6-methoxy-1,3-benzothiazol-2-yl)urea
- InChI
- InChI=1S/C15H11Cl2N3O2S/c1-22-9-3-5-12-13(7-9)23-15(19-12)20-14(21)18-8-2-4-10(16)11(17)6-8/h2-7H,1H3,(H2,18,19,20,21)
- InChI Key
- OJEKQVGVBCXFRC-UHFFFAOYSA-N
- SMILES
- COc1ccc2nc(NC(=O)Nc3ccc(Cl)c(Cl)c3)sc2c1
- Source
- ZINC000009015978
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 | 4.851 |
| LogS | -6.059 | LogD | 4.338 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.923 | Pgp substrate | 0.003 |
| HIA | 0.96 | F20 % | 0.993 |
| F30 % | 0.888 | Caco-2 | -4.937 |
| MDCK | -4.574 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.005 | PPB | 98.291 |
| VD | 0.714 | Fu | 1.962 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.851 |
| CYP2A6 substrate | 0.708 | CYP2B6 substrate | 0.743 |
| CYP2C19 inhibitor | 0.927 | CYP2C19 substrate | 0.926 |
| CYP2C8 substrate | 0.825 | CYP2C9 inhibitor | 0.611 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.983 |
| CYP2D6 substrate | 0.844 | CYP2E1 substrate | 0.806 |
| CYP3A4 inhibitor | 0.669 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.353 | CL | 6.545 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.014 | Hepatotoxicity | 0.97 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.012 |
| FDAMDD | 0.351 | Skin Sensitization | 0.842 |
| Carcinogenicity | 0.167 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.735 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.014 | IGC50 | 3.838 |
| LC50FM | 5.028 | LC50DM | 6.448 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.757 | NR-AR-LBD | 0.467 |
| NR-AhR | 0.995 | NR-Aromatase | 0.099 |
| NR-ER | 0.823 | NR-ER-LBD | 0.594 |
| NR-PPAR-gamma | 0.803 | SR-ARE | 0.927 |
| SR-ATAD5 | 0.841 | SR-HSE | 0.258 |
| SR-MMP | 0.986 | SR-p53 | 0.905 |
Similar covalent drugs
No similar covalent drugs found for this compound.