Compound information
- Natural Products
- ZC286523
- Molecular Formula
- C11H14ClN3O
- Molecular Weight
- 239.082539748 g/mol
- Structure
-
- IUPAC Name
- 4-(3-chlorophenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C11H14ClN3O/c12-9-2-1-3-10(8-9)14-4-6-15(7-5-14)11(13)16/h1-3,8H,4-7H2,(H2,13,16)
- InChI Key
- DDHRRRBBKQJRMS-UHFFFAOYSA-N
- SMILES
- NC(=O)N1CCN(c2cccc(Cl)c2)CC1
- Source
- ZINC000000386750
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 49.57 Å2 | LogP | 1.717 |
| LogS | -2.535 | LogD | 1.938 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.17 | Pgp substrate | 0.758 |
| HIA | 0.967 | F20 % | 0.992 |
| F30 % | 0.971 | Caco-2 | -4.491 |
| MDCK | -4.981 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.898 | PPB | 94.153 |
| VD | 0.491 | Fu | 0.63 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.026 | CYP1A2 substrate | 0.724 |
| CYP2A6 substrate | 0.742 | CYP2B6 substrate | 0.688 |
| CYP2C19 inhibitor | 0.425 | CYP2C19 substrate | 0.796 |
| CYP2C8 substrate | 0.674 | CYP2C9 inhibitor | 0.02 |
| CYP2C9 substrate | 0.344 | CYP2D6 inhibitor | 0.112 |
| CYP2D6 substrate | 0.902 | CYP2E1 substrate | 0.981 |
| CYP3A4 inhibitor | 0.069 | CYP3A4 substrate | 0.9 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.343 | CL | 3.987 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.818 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.584 |
| FDAMDD | 0.31 | Skin Sensitization | 0.373 |
| Carcinogenicity | 0.928 | Eye Corrosion | 0.015 |
| Eye Irritation | 0.181 | Respiratory Toxicity | 0.428 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.119 | IGC50 | 2.86 |
| LC50FM | 0.758 | LC50DM | -3.853 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.343 | NR-AR-LBD | 0.184 |
| NR-AhR | 0.393 | NR-Aromatase | 0.023 |
| NR-ER | 0.334 | NR-ER-LBD | 0.297 |
| NR-PPAR-gamma | 0.146 | SR-ARE | 0.711 |
| SR-ATAD5 | 0.393 | SR-HSE | 0.118 |
| SR-MMP | 0.007 | SR-p53 | 0.03 |
Similar covalent drugs
No similar covalent drugs found for this compound.