Compound information
- Natural Products
- ZC2088419
- Molecular Formula
- C16H15N3OS
- Molecular Weight
- 297.0935831 g/mol
- Structure
-
- IUPAC Name
- 1-(1,3-benzothiazol-2-yl)-3-(p-tolylmethyl)urea
- InChI
- InChI=1S/C16H15N3OS/c1-11-6-8-12(9-7-11)10-17-15(20)19-16-18-13-4-2-3-5-14(13)21-16/h2-9H,10H2,1H3,(H2,17,18,19,20)
- InChI Key
- IAUADTMRQKHHOV-UHFFFAOYSA-N
- SMILES
- Cc1ccc(CNC(=O)Nc2nc3ccccc3s2)cc1
- Source
- ZINC000010037496
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 54.02 Å2 | LogP | 3.811 |
| LogS | -4.886 | LogD | 4.495 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.956 | Pgp substrate | 0.962 |
| HIA | 0.961 | F20 % | 0.992 |
| F30 % | 0.245 | Caco-2 | -4.627 |
| MDCK | -4.724 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.294 | PPB | 99.367 |
| VD | 0.597 | Fu | 2.061 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.996 | CYP1A2 substrate | 0.884 |
| CYP2A6 substrate | 0.613 | CYP2B6 substrate | 0.73 |
| CYP2C19 inhibitor | 0.934 | CYP2C19 substrate | 0.935 |
| CYP2C8 substrate | 0.918 | CYP2C9 inhibitor | 0.854 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.071 |
| CYP2D6 substrate | 0.958 | CYP2E1 substrate | 0.809 |
| CYP3A4 inhibitor | 0.798 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.37 | CL | 6.886 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.064 | Hepatotoxicity | 0.708 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.003 |
| FDAMDD | 0.219 | Skin Sensitization | 0.969 |
| Carcinogenicity | 0.173 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.043 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.642 | IGC50 | 3.921 |
| LC50FM | 4.46 | LC50DM | 4.394 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.452 | NR-AR-LBD | 0.32 |
| NR-AhR | 0.989 | NR-Aromatase | 0.04 |
| NR-ER | 0.693 | NR-ER-LBD | 0.28 |
| NR-PPAR-gamma | 0.594 | SR-ARE | 0.795 |
| SR-ATAD5 | 0.746 | SR-HSE | 0.082 |
| SR-MMP | 0.949 | SR-p53 | 0.621 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.