Compound information
- Natural Products
- NACP59283
- Molecular Formula
- C15H13N3O2S
- Molecular Weight
- 299.072847656 g/mol
- Structure
-
- IUPAC Name
- 1-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenyl-urea
- InChI
- InChI=1S/C15H13N3O2S/c1-20-11-7-8-12-13(9-11)21-15(17-12)18-14(19)16-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19)
- InChI Key
- JHBWYQRKOUBPCA-UHFFFAOYSA-N
- SMILES
- O=C(NC1=NC=2C=CC(OC)=CC2S1)NC=3C=CC=CC3
- CAS
- 26130-02-9
- SuperClass
- Benzenoids
- Class
- Benzene and substituted derivatives
- SubClass
- N-phenylureas
- Source
- CNP0349405
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | 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 | 3.728 |
| LogS | -5.111 | LogD | 4.244 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.153 | Pgp substrate | 0.029 |
| HIA | 0.961 | F20 % | 0.992 |
| F30 % | 0.426 | Caco-2 | -4.707 |
| MDCK | -4.601 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.084 | PPB | 100.088 |
| VD | 0.663 | Fu | 1.883 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.878 |
| CYP2A6 substrate | 0.615 | CYP2B6 substrate | 0.744 |
| CYP2C19 inhibitor | 0.974 | CYP2C19 substrate | 0.914 |
| CYP2C8 substrate | 0.807 | CYP2C9 inhibitor | 0.725 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.907 |
| CYP2D6 substrate | 0.885 | CYP2E1 substrate | 0.827 |
| CYP3A4 inhibitor | 0.417 | CYP3A4 substrate | 0.995 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.503 | CL | 9.528 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.029 | Hepatotoxicity | 0.435 |
| Mutagenicity | 0.03 | Rat Oral Acute Toxicity | 0.005 |
| FDAMDD | 0.223 | Skin Sensitization | 0.956 |
| Carcinogenicity | 0.153 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.722 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.215 | IGC50 | 3.33 |
| LC50FM | 4.942 | LC50DM | 4.854 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.744 | NR-AR-LBD | 0.316 |
| NR-AhR | 0.994 | NR-Aromatase | 0.039 |
| NR-ER | 0.843 | NR-ER-LBD | 0.491 |
| NR-PPAR-gamma | 0.68 | SR-ARE | 0.912 |
| SR-ATAD5 | 0.826 | SR-HSE | 0.108 |
| SR-MMP | 0.972 | SR-p53 | 0.847 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.