Compound information
- Natural Products
- ZC1772226
- Molecular Formula
- C17H19ClN4O
- Molecular Weight
- 330.124738908 g/mol
- Structure
-
- IUPAC Name
- N-(2-chlorophenyl)-4-(4-pyridylmethyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C17H19ClN4O/c18-15-3-1-2-4-16(15)20-17(23)22-11-9-21(10-12-22)13-14-5-7-19-8-6-14/h1-8H,9-13H2,(H,20,23)
- InChI Key
- XKIMRLUTWHHUCS-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1Cl)N1CCN(Cc2ccncc2)CC1
- Source
- ZINC000013324361
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 48.47 Å2 | LogP | 2.26 |
| LogS | -2.669 | LogD | 2.546 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.507 | Pgp substrate | 0.733 |
| HIA | 0.958 | F20 % | 0.988 |
| F30 % | 0.966 | Caco-2 | -4.624 |
| MDCK | -4.728 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.618 | PPB | 62.793 |
| VD | 1.554 | Fu | 0.569 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.384 | CYP1A2 substrate | 0.76 |
| CYP2A6 substrate | 0.811 | CYP2B6 substrate | 0.757 |
| CYP2C19 inhibitor | 0.806 | CYP2C19 substrate | 0.763 |
| CYP2C8 substrate | 0.84 | CYP2C9 inhibitor | 0.908 |
| CYP2C9 substrate | 0.937 | CYP2D6 inhibitor | 0.985 |
| CYP2D6 substrate | 0.998 | CYP2E1 substrate | 0.903 |
| CYP3A4 inhibitor | 0.289 | CYP3A4 substrate | 0.992 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.586 | CL | 10.296 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.602 | Hepatotoxicity | 0.614 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.869 |
| FDAMDD | 0.559 | Skin Sensitization | 0.937 |
| Carcinogenicity | 0.029 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.954 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.49 | IGC50 | 2.937 |
| LC50FM | 1.779 | LC50DM | -2.291 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.355 | NR-AR-LBD | 0.225 |
| NR-AhR | 0.757 | NR-Aromatase | 0.04 |
| NR-ER | 0.33 | NR-ER-LBD | 0.315 |
| NR-PPAR-gamma | 0.146 | SR-ARE | 0.856 |
| SR-ATAD5 | 0.378 | SR-HSE | 0.252 |
| SR-MMP | 0.013 | SR-p53 | 0.07 |
Similar covalent drugs
No similar covalent drugs found for this compound.