Compound information
- Natural Products
- ZC1923775
- Molecular Formula
- C17H18ClN3O2
- Molecular Weight
- 331.108754496 g/mol
- Structure
-
- IUPAC Name
- N-(4-chlorophenyl)-4-(2-hydroxyphenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C17H18ClN3O2/c18-13-5-7-14(8-6-13)19-17(23)21-11-9-20(10-12-21)15-3-1-2-4-16(15)22/h1-8,22H,9-12H2,(H,19,23)
- InChI Key
- KXJVGORFBFFFBK-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(Cl)cc1)N1CCN(c2ccccc2O)CC1
- Source
- ZINC000018175017
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 55.81 Å2 | LogP | 3.731 |
| LogS | -4.741 | LogD | 3.58 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.346 | Pgp substrate | 0.642 |
| HIA | 0.969 | F20 % | 0.993 |
| F30 % | 0.933 | Caco-2 | -4.826 |
| MDCK | -4.964 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.017 | PPB | 95.552 |
| VD | 1.095 | Fu | 1.85 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.164 | CYP1A2 substrate | 0.69 |
| CYP2A6 substrate | 0.529 | CYP2B6 substrate | 0.545 |
| CYP2C19 inhibitor | 0.818 | CYP2C19 substrate | 0.683 |
| CYP2C8 substrate | 0.808 | CYP2C9 inhibitor | 0.751 |
| CYP2C9 substrate | 0.987 | CYP2D6 inhibitor | 0.578 |
| CYP2D6 substrate | 0.971 | CYP2E1 substrate | 0.932 |
| CYP3A4 inhibitor | 0.2 | CYP3A4 substrate | 0.99 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.897 | CL | 6.068 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.916 | Hepatotoxicity | 0.941 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.473 |
| FDAMDD | 0.249 | Skin Sensitization | 0.939 |
| Carcinogenicity | 0.481 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.026 | Respiratory Toxicity | 0.652 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.105 | IGC50 | 3.834 |
| LC50FM | 1.397 | LC50DM | -1.745 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.466 | NR-AR-LBD | 0.251 |
| NR-AhR | 0.887 | NR-Aromatase | 0.049 |
| NR-ER | 0.658 | NR-ER-LBD | 0.538 |
| NR-PPAR-gamma | 0.462 | SR-ARE | 0.899 |
| SR-ATAD5 | 0.663 | SR-HSE | 0.275 |
| SR-MMP | 0.903 | SR-p53 | 0.736 |
Similar covalent drugs
No similar covalent drugs found for this compound.