Compound information
- Natural Products
- ZC2367967
- Molecular Formula
- C18H20ClN3O
- Molecular Weight
- 329.12948994 g/mol
- Structure
-
- IUPAC Name
- 4-(2-chlorophenyl)-N-(p-tolyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C18H20ClN3O/c1-14-6-8-15(9-7-14)20-18(23)22-12-10-21(11-13-22)17-5-3-2-4-16(17)19/h2-9H,10-13H2,1H3,(H,20,23)
- InChI Key
- CQDRURBRFOFTAB-UHFFFAOYSA-N
- SMILES
- Cc1ccc(NC(=O)N2CCN(c3ccccc3Cl)CC2)cc1
- Source
- ZINC000005330769
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 35.58 Å2 | LogP | 4.148 |
| LogS | -5.138 | LogD | 3.944 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.983 | Pgp substrate | 0.942 |
| HIA | 0.965 | F20 % | 0.993 |
| F30 % | 0.969 | Caco-2 | -4.771 |
| MDCK | -4.601 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.004 | PPB | 97.795 |
| VD | 0.95 | Fu | 1.801 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.086 | CYP1A2 substrate | 0.74 |
| CYP2A6 substrate | 0.619 | CYP2B6 substrate | 0.593 |
| CYP2C19 inhibitor | 0.849 | CYP2C19 substrate | 0.763 |
| CYP2C8 substrate | 0.854 | CYP2C9 inhibitor | 0.836 |
| CYP2C9 substrate | 0.998 | CYP2D6 inhibitor | 0.085 |
| CYP2D6 substrate | 0.991 | CYP2E1 substrate | 0.942 |
| CYP3A4 inhibitor | 0.32 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.561 | CL | 5.065 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.951 | Hepatotoxicity | 0.974 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.411 |
| FDAMDD | 0.476 | Skin Sensitization | 0.957 |
| Carcinogenicity | 0.872 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.018 | Respiratory Toxicity | 0.218 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.359 | IGC50 | 3.933 |
| LC50FM | 1.728 | LC50DM | -4.08 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.501 | NR-AR-LBD | 0.196 |
| NR-AhR | 0.807 | NR-Aromatase | 0.092 |
| NR-ER | 0.6 | NR-ER-LBD | 0.399 |
| NR-PPAR-gamma | 0.325 | SR-ARE | 0.863 |
| SR-ATAD5 | 0.588 | SR-HSE | 0.153 |
| SR-MMP | 0.492 | SR-p53 | 0.601 |
Similar covalent drugs
No similar covalent drugs found for this compound.