Compound information
- Natural Products
- ZC2205605
- Molecular Formula
- C19H20N4OS
- Molecular Weight
- 352.13578226 g/mol
- Structure
-
- IUPAC Name
- 4-(1,2-benzothiazol-3-yl)-N-(p-tolyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C19H20N4OS/c1-14-6-8-15(9-7-14)20-19(24)23-12-10-22(11-13-23)18-16-4-2-3-5-17(16)25-21-18/h2-9H,10-13H2,1H3,(H,20,24)
- InChI Key
- OXMOIHHAHYPEOV-UHFFFAOYSA-N
- SMILES
- Cc1ccc(NC(=O)N2CCN(c3nsc4ccccc34)CC2)cc1
- Source
- ZINC000006702871
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 | 4.195 |
| LogS | -5.584 | LogD | 4.209 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.974 | Pgp substrate | 0.83 |
| HIA | 0.963 | F20 % | 0.993 |
| F30 % | 0.955 | Caco-2 | -4.691 |
| MDCK | -4.669 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.033 | PPB | 97.707 |
| VD | 0.856 | Fu | 1.619 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.495 | CYP1A2 substrate | 0.777 |
| CYP2A6 substrate | 0.543 | CYP2B6 substrate | 0.663 |
| CYP2C19 inhibitor | 0.938 | CYP2C19 substrate | 0.646 |
| CYP2C8 substrate | 0.808 | CYP2C9 inhibitor | 0.937 |
| CYP2C9 substrate | 0.996 | CYP2D6 inhibitor | 0.106 |
| CYP2D6 substrate | 0.987 | CYP2E1 substrate | 0.457 |
| CYP3A4 inhibitor | 0.63 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.551 | CL | 3.721 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.931 | Hepatotoxicity | 0.52 |
| Mutagenicity | 0.009 | Rat Oral Acute Toxicity | 0.488 |
| FDAMDD | 0.661 | Skin Sensitization | 0.914 |
| Carcinogenicity | 0.984 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.004 | Respiratory Toxicity | 0.943 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.496 | IGC50 | 3.955 |
| LC50FM | -4.186 | LC50DM | -7.954 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.636 | NR-AR-LBD | 0.371 |
| NR-AhR | 0.96 | NR-Aromatase | 0.057 |
| NR-ER | 0.711 | NR-ER-LBD | 0.463 |
| NR-PPAR-gamma | 0.724 | SR-ARE | 0.9 |
| SR-ATAD5 | 0.824 | SR-HSE | 0.355 |
| SR-MMP | 0.85 | SR-p53 | 0.824 |
Similar covalent drugs
No similar covalent drugs found for this compound.