Compound information
- Natural Products
- ZC2207974
- Molecular Formula
- C19H20N4OS
- Molecular Weight
- 352.13578226 g/mol
- Structure
-
- IUPAC Name
- 4-(1,2-benzothiazol-3-yl)-N-(m-tolyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C19H20N4OS/c1-14-5-4-6-15(13-14)20-19(24)23-11-9-22(10-12-23)18-16-7-2-3-8-17(16)25-21-18/h2-8,13H,9-12H2,1H3,(H,20,24)
- InChI Key
- OCVRALZTWMGDDY-UHFFFAOYSA-N
- SMILES
- Cc1cccc(NC(=O)N2CCN(c3nsc4ccccc34)CC2)c1
- Source
- ZINC000009876014
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 4 |
| Heteroatom Count | 6 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 48.47 Å2 | LogP | 4.221 |
| LogS | -5.499 | LogD | 4.541 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.956 | Pgp substrate | 0.207 |
| HIA | 0.964 | F20 % | 0.994 |
| F30 % | 0.955 | Caco-2 | -4.693 |
| MDCK | -4.752 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.051 | PPB | 99.696 |
| VD | 0.885 | Fu | 1.589 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.752 | CYP1A2 substrate | 0.84 |
| CYP2A6 substrate | 0.583 | CYP2B6 substrate | 0.719 |
| CYP2C19 inhibitor | 0.974 | CYP2C19 substrate | 0.825 |
| CYP2C8 substrate | 0.843 | CYP2C9 inhibitor | 0.905 |
| CYP2C9 substrate | 0.946 | CYP2D6 inhibitor | 0.133 |
| CYP2D6 substrate | 0.992 | CYP2E1 substrate | 0.726 |
| CYP3A4 inhibitor | 0.764 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.68 | CL | 3.785 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.966 | Hepatotoxicity | 0.697 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.307 |
| FDAMDD | 0.647 | Skin Sensitization | 0.957 |
| Carcinogenicity | 0.949 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.004 | Respiratory Toxicity | 0.95 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.578 | IGC50 | 3.945 |
| LC50FM | -1.67 | LC50DM | -5.908 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.63 | NR-AR-LBD | 0.31 |
| NR-AhR | 0.959 | NR-Aromatase | 0.042 |
| NR-ER | 0.712 | NR-ER-LBD | 0.404 |
| NR-PPAR-gamma | 0.655 | SR-ARE | 0.896 |
| SR-ATAD5 | 0.816 | SR-HSE | 0.271 |
| SR-MMP | 0.771 | SR-p53 | 0.78 |
Similar covalent drugs
No similar covalent drugs found for this compound.