Compound information
- Natural Products
- ZC2568709
- Molecular Formula
- C18H19Cl2N3O2
- Molecular Weight
- 379.085432208 g/mol
- Structure
-
- IUPAC Name
- N-(3,4-dichlorophenyl)-4-(4-methoxyphenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C18H19Cl2N3O2/c1-25-15-5-3-14(4-6-15)22-8-10-23(11-9-22)18(24)21-13-2-7-16(19)17(20)12-13/h2-7,12H,8-11H2,1H3,(H,21,24)
- InChI Key
- QSDJWEANOIONMC-UHFFFAOYSA-N
- SMILES
- COc1ccc(N2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)cc1
- Source
- ZINC000001116363
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 44.81 Å2 | LogP | 4.383 |
| LogS | -5.554 | LogD | 4.055 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.984 | Pgp substrate | 0.097 |
| HIA | 0.964 | F20 % | 0.992 |
| F30 % | 0.955 | Caco-2 | -5.062 |
| MDCK | -4.955 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.004 | PPB | 98.729 |
| VD | 1.47 | Fu | 2.028 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.948 | CYP1A2 substrate | 0.779 |
| CYP2A6 substrate | 0.652 | CYP2B6 substrate | 0.696 |
| CYP2C19 inhibitor | 0.724 | CYP2C19 substrate | 0.841 |
| CYP2C8 substrate | 0.887 | CYP2C9 inhibitor | 0.727 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.453 |
| CYP2D6 substrate | 0.981 | CYP2E1 substrate | 0.954 |
| CYP3A4 inhibitor | 0.597 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.547 | CL | 5.602 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.989 | Hepatotoxicity | 0.997 |
| Mutagenicity | 0.01 | Rat Oral Acute Toxicity | 0.227 |
| FDAMDD | 0.446 | Skin Sensitization | 0.969 |
| Carcinogenicity | 0.966 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.004 | Respiratory Toxicity | 0.857 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.016 | IGC50 | 3.833 |
| LC50FM | -1.303 | LC50DM | -1.463 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.716 | NR-AR-LBD | 0.302 |
| NR-AhR | 0.867 | NR-Aromatase | 0.139 |
| NR-ER | 0.72 | NR-ER-LBD | 0.565 |
| NR-PPAR-gamma | 0.437 | SR-ARE | 0.906 |
| SR-ATAD5 | 0.806 | SR-HSE | 0.247 |
| SR-MMP | 0.768 | SR-p53 | 0.809 |
Similar covalent drugs
No similar covalent drugs found for this compound.