Compound information
- Natural Products
- ZC2377242
- Molecular Formula
- C16H15N3O2S
- Molecular Weight
- 313.08849772 g/mol
- Structure
-
- IUPAC Name
- 1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(m-tolyl)urea
- InChI
- InChI=1S/C16H15N3O2S/c1-10-4-3-5-11(8-10)17-15(20)19-16-18-13-7-6-12(21-2)9-14(13)22-16/h3-9H,1-2H3,(H2,17,18,19,20)
- InChI Key
- LIMDIQGRNCZGCH-UHFFFAOYSA-N
- SMILES
- COc1ccc2nc(NC(=O)Nc3cccc(C)c3)sc2c1
- Source
- ZINC000002761309
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 63.25 Å2 | LogP | 4.111 |
| LogS | -5.383 | LogD | 4.565 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.752 | Pgp substrate | 0.165 |
| HIA | 0.962 | F20 % | 0.992 |
| F30 % | 0.447 | Caco-2 | -4.779 |
| MDCK | -4.53 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.072 | PPB | 100.112 |
| VD | 0.641 | Fu | 2.0 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.997 | CYP1A2 substrate | 0.848 |
| CYP2A6 substrate | 0.61 | CYP2B6 substrate | 0.641 |
| CYP2C19 inhibitor | 0.978 | CYP2C19 substrate | 0.945 |
| CYP2C8 substrate | 0.84 | CYP2C9 inhibitor | 0.646 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.963 |
| CYP2D6 substrate | 0.846 | CYP2E1 substrate | 0.781 |
| CYP3A4 inhibitor | 0.878 | CYP3A4 substrate | 0.993 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.505 | CL | 8.947 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.032 | Hepatotoxicity | 0.484 |
| Mutagenicity | 0.009 | Rat Oral Acute Toxicity | 0.006 |
| FDAMDD | 0.334 | Skin Sensitization | 0.924 |
| Carcinogenicity | 0.079 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.482 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.405 | IGC50 | 3.447 |
| LC50FM | 5.143 | LC50DM | 5.585 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.718 | NR-AR-LBD | 0.318 |
| NR-AhR | 0.994 | NR-Aromatase | 0.043 |
| NR-ER | 0.825 | NR-ER-LBD | 0.436 |
| NR-PPAR-gamma | 0.684 | SR-ARE | 0.912 |
| SR-ATAD5 | 0.816 | SR-HSE | 0.104 |
| SR-MMP | 0.974 | SR-p53 | 0.843 |
Similar covalent drugs
No similar covalent drugs found for this compound.