Compound information
- Natural Products
- ZC2360336
- Molecular Formula
- C15H12ClN3OS
- Molecular Weight
- 317.038960684 g/mol
- Structure
-
- IUPAC Name
- 1-(1,3-benzothiazol-2-yl)-3-[(4-chlorophenyl)methyl]urea
- InChI
- InChI=1S/C15H12ClN3OS/c16-11-7-5-10(6-8-11)9-17-14(20)19-15-18-12-3-1-2-4-13(12)21-15/h1-8H,9H2,(H2,17,18,19,20)
- InChI Key
- SOMHXEWDSBPARQ-UHFFFAOYSA-N
- SMILES
- O=C(NCc1ccc(Cl)cc1)Nc1nc2ccccc2s1
- Source
- ZINC000010037116
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 | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 54.02 Å2 | LogP | 4.002 |
| LogS | -4.971 | LogD | 4.426 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.632 | Pgp substrate | 0.08 |
| HIA | 0.961 | F20 % | 0.99 |
| F30 % | 0.202 | Caco-2 | -4.669 |
| MDCK | -4.799 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.212 | PPB | 98.787 |
| VD | 0.551 | Fu | 2.067 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.88 |
| CYP2A6 substrate | 0.628 | CYP2B6 substrate | 0.744 |
| CYP2C19 inhibitor | 0.931 | CYP2C19 substrate | 0.941 |
| CYP2C8 substrate | 0.923 | CYP2C9 inhibitor | 0.861 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.386 |
| CYP2D6 substrate | 0.948 | CYP2E1 substrate | 0.815 |
| CYP3A4 inhibitor | 0.587 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.301 | CL | 6.044 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.024 | Hepatotoxicity | 0.853 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.002 |
| FDAMDD | 0.098 | Skin Sensitization | 0.764 |
| Carcinogenicity | 0.205 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.139 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.952 | IGC50 | 3.593 |
| LC50FM | 4.358 | LC50DM | 5.357 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.468 | NR-AR-LBD | 0.35 |
| NR-AhR | 0.99 | NR-Aromatase | 0.041 |
| NR-ER | 0.703 | NR-ER-LBD | 0.341 |
| NR-PPAR-gamma | 0.662 | SR-ARE | 0.842 |
| SR-ATAD5 | 0.758 | SR-HSE | 0.093 |
| SR-MMP | 0.966 | SR-p53 | 0.763 |
Similar covalent drugs
No similar covalent drugs found for this compound.