Compound information
- Natural Products
- ZC1894526
- Molecular Formula
- C18H20ClN3O2
- Molecular Weight
- 345.12440456 g/mol
- Structure
-
- IUPAC Name
- N-(2-chlorophenyl)-4-[(3-hydroxyphenyl)methyl]piperazine-1-carboxamide
- InChI
- InChI=1S/C18H20ClN3O2/c19-16-6-1-2-7-17(16)20-18(24)22-10-8-21(9-11-22)13-14-4-3-5-15(23)12-14/h1-7,12,23H,8-11,13H2,(H,20,24)
- InChI Key
- PEDHUNIOJIBCQP-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1Cl)N1CCN(Cc2cccc(O)c2)CC1
- Source
- ZINC000058200808
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 55.81 Å2 | LogP | 2.985 |
| LogS | -2.843 | LogD | 3.42 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.108 | Pgp substrate | 0.526 |
| HIA | 0.962 | F20 % | 0.591 |
| F30 % | 0.57 | Caco-2 | -4.719 |
| MDCK | -5.086 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.911 | PPB | 88.481 |
| VD | 1.867 | Fu | 0.725 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.006 | CYP1A2 substrate | 0.771 |
| CYP2A6 substrate | 0.779 | CYP2B6 substrate | 0.7 |
| CYP2C19 inhibitor | 0.778 | CYP2C19 substrate | 0.83 |
| CYP2C8 substrate | 0.854 | CYP2C9 inhibitor | 0.375 |
| CYP2C9 substrate | 0.416 | CYP2D6 inhibitor | 0.961 |
| CYP2D6 substrate | 0.996 | CYP2E1 substrate | 0.88 |
| CYP3A4 inhibitor | 0.638 | CYP3A4 substrate | 0.964 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.935 | CL | 13.37 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.925 | Hepatotoxicity | 0.325 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.764 |
| FDAMDD | 0.523 | Skin Sensitization | 0.954 |
| Carcinogenicity | 0.02 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.906 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.242 | IGC50 | 3.494 |
| LC50FM | 3.562 | LC50DM | 0.866 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.428 | NR-AR-LBD | 0.201 |
| NR-AhR | 0.653 | NR-Aromatase | 0.021 |
| NR-ER | 0.382 | NR-ER-LBD | 0.567 |
| NR-PPAR-gamma | 0.175 | SR-ARE | 0.895 |
| SR-ATAD5 | 0.458 | SR-HSE | 0.177 |
| SR-MMP | 0.139 | SR-p53 | 0.198 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.