Compound information
- Natural Products
- ZC2612553
- Molecular Formula
- C18H16ClFN4OS
- Molecular Weight
- 390.071738032 g/mol
- Structure
-
- IUPAC Name
- N-(2-chlorophenyl)-4-(6-fluoro-1,3-benzothiazol-2-yl)piperazine-1-carboxamide
- InChI
- InChI=1S/C18H16ClFN4OS/c19-13-3-1-2-4-14(13)21-17(25)23-7-9-24(10-8-23)18-22-15-6-5-12(20)11-16(15)26-18/h1-6,11H,7-10H2,(H,21,25)
- InChI Key
- CRRXWHAJDJRJLK-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1Cl)N1CCN(c2nc3ccc(F)cc3s2)CC1
- Source
- ZINC000038548168
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 4 |
| Heteroatom Count | 8 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 48.47 Å2 | LogP | 4.514 |
| LogS | -5.849 | LogD | 4.275 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.975 | Pgp substrate | 0.196 |
| HIA | 0.963 | F20 % | 0.994 |
| F30 % | 0.98 | Caco-2 | -4.556 |
| MDCK | -4.626 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.027 | PPB | 98.565 |
| VD | 1.934 | Fu | 1.736 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.991 | CYP1A2 substrate | 0.834 |
| CYP2A6 substrate | 0.642 | CYP2B6 substrate | 0.754 |
| CYP2C19 inhibitor | 0.91 | CYP2C19 substrate | 0.875 |
| CYP2C8 substrate | 0.87 | CYP2C9 inhibitor | 0.764 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.063 |
| CYP2D6 substrate | 0.979 | CYP2E1 substrate | 0.852 |
| CYP3A4 inhibitor | 0.492 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.325 | CL | 2.352 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.899 | Hepatotoxicity | 0.865 |
| Mutagenicity | 0.006 | Rat Oral Acute Toxicity | 0.154 |
| FDAMDD | 0.518 | Skin Sensitization | 0.371 |
| Carcinogenicity | 0.992 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.777 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.457 | IGC50 | 3.896 |
| LC50FM | -4.848 | LC50DM | -5.639 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.703 | NR-AR-LBD | 0.48 |
| NR-AhR | 0.95 | NR-Aromatase | 0.053 |
| NR-ER | 0.679 | NR-ER-LBD | 0.462 |
| NR-PPAR-gamma | 0.81 | SR-ARE | 0.884 |
| SR-ATAD5 | 0.85 | SR-HSE | 0.248 |
| SR-MMP | 0.849 | SR-p53 | 0.871 |
Similar covalent drugs
No similar covalent drugs found for this compound.