Compound information
- Natural Products
- ZC2441945
- Molecular Formula
- C18H20ClN3O
- Molecular Weight
- 329.12948994 g/mol
- Structure
-
- IUPAC Name
- N-(2-chlorophenyl)-4-(p-tolyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C18H20ClN3O/c1-14-6-8-15(9-7-14)21-10-12-22(13-11-21)18(23)20-17-5-3-2-4-16(17)19/h2-9H,10-13H2,1H3,(H,20,23)
- InChI Key
- RYQNDZFWSJLFEV-UHFFFAOYSA-N
- SMILES
- Cc1ccc(N2CCN(C(=O)Nc3ccccc3Cl)CC2)cc1
- Source
- ZINC000019923734
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 | 4.146 |
| LogS | -5.131 | LogD | 3.938 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.987 | Pgp substrate | 0.759 |
| HIA | 0.963 | F20 % | 0.991 |
| F30 % | 0.971 | Caco-2 | -4.692 |
| MDCK | -4.792 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.004 | PPB | 98.108 |
| VD | 1.063 | Fu | 1.86 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.058 | CYP1A2 substrate | 0.754 |
| CYP2A6 substrate | 0.582 | CYP2B6 substrate | 0.597 |
| CYP2C19 inhibitor | 0.732 | CYP2C19 substrate | 0.782 |
| CYP2C8 substrate | 0.835 | CYP2C9 inhibitor | 0.6 |
| CYP2C9 substrate | 0.987 | CYP2D6 inhibitor | 0.062 |
| CYP2D6 substrate | 0.99 | CYP2E1 substrate | 0.922 |
| CYP3A4 inhibitor | 0.528 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.652 | CL | 4.127 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.908 | Hepatotoxicity | 0.904 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.613 |
| FDAMDD | 0.441 | Skin Sensitization | 0.879 |
| Carcinogenicity | 0.85 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.011 | Respiratory Toxicity | 0.285 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.329 | IGC50 | 3.984 |
| LC50FM | 1.526 | LC50DM | -4.621 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.485 | NR-AR-LBD | 0.203 |
| NR-AhR | 0.745 | NR-Aromatase | 0.043 |
| NR-ER | 0.639 | NR-ER-LBD | 0.475 |
| NR-PPAR-gamma | 0.355 | SR-ARE | 0.878 |
| SR-ATAD5 | 0.681 | SR-HSE | 0.151 |
| SR-MMP | 0.153 | SR-p53 | 0.589 |
Similar covalent drugs
No similar covalent drugs found for this compound.