Compound information
- Natural Products
- ZC2558332
- Molecular Formula
- C18H17ClN4OS
- Molecular Weight
- 372.081159844 g/mol
- Structure
-
- IUPAC Name
- 4-(1,2-benzothiazol-3-yl)-N-(4-chlorophenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C18H17ClN4OS/c19-13-5-7-14(8-6-13)20-18(24)23-11-9-22(10-12-23)17-15-3-1-2-4-16(15)25-21-17/h1-8H,9-12H2,(H,20,24)
- InChI Key
- QTNUSHNFNCQFCP-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(Cl)cc1)N1CCN(c2nsc3ccccc23)CC1
- Source
- ZINC000006702241
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 4 |
| Heteroatom Count | 7 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 48.47 Å2 | LogP | 4.409 |
| LogS | -5.825 | LogD | 4.287 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.922 | Pgp substrate | 0.134 |
| HIA | 0.966 | F20 % | 0.992 |
| F30 % | 0.944 | Caco-2 | -4.721 |
| MDCK | -4.752 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.023 | PPB | 98.412 |
| VD | 1.23 | Fu | 1.76 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.928 | CYP1A2 substrate | 0.771 |
| CYP2A6 substrate | 0.561 | CYP2B6 substrate | 0.661 |
| CYP2C19 inhibitor | 0.932 | CYP2C19 substrate | 0.673 |
| CYP2C8 substrate | 0.818 | CYP2C9 inhibitor | 0.905 |
| CYP2C9 substrate | 0.998 | CYP2D6 inhibitor | 0.296 |
| CYP2D6 substrate | 0.985 | CYP2E1 substrate | 0.433 |
| CYP3A4 inhibitor | 0.386 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.482 | CL | 3.589 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.869 | Hepatotoxicity | 0.877 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.219 |
| FDAMDD | 0.454 | Skin Sensitization | 0.509 |
| Carcinogenicity | 0.977 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.926 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.503 | IGC50 | 3.836 |
| LC50FM | -5.351 | LC50DM | -6.741 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.64 | NR-AR-LBD | 0.394 |
| NR-AhR | 0.958 | NR-Aromatase | 0.086 |
| NR-ER | 0.708 | NR-ER-LBD | 0.493 |
| NR-PPAR-gamma | 0.759 | SR-ARE | 0.903 |
| SR-ATAD5 | 0.83 | SR-HSE | 0.543 |
| SR-MMP | 0.907 | SR-p53 | 0.859 |
Similar covalent drugs
No similar covalent drugs found for this compound.