Compound information
- Natural Products
- ZC2215149
- Molecular Formula
- C19H22ClN3O2
- Molecular Weight
- 359.140054624 g/mol
- Structure
-
- IUPAC Name
- 4-[(4-chlorophenyl)methyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C19H22ClN3O2/c1-25-18-8-6-17(7-9-18)21-19(24)23-12-10-22(11-13-23)14-15-2-4-16(20)5-3-15/h2-9H,10-14H2,1H3,(H,21,24)
- InChI Key
- QYHKZNARUCDNFO-UHFFFAOYSA-N
- SMILES
- COc1ccc(NC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)cc1
- Source
- ZINC000020249362
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 44.81 Å2 | LogP | 3.592 |
| LogS | -3.961 | LogD | 3.727 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.966 | Pgp substrate | 0.962 |
| HIA | 0.966 | F20 % | 0.988 |
| F30 % | 0.867 | Caco-2 | -4.783 |
| MDCK | -4.917 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.289 | PPB | 92.666 |
| VD | 1.335 | Fu | 1.288 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.208 | CYP1A2 substrate | 0.784 |
| CYP2A6 substrate | 0.741 | CYP2B6 substrate | 0.66 |
| CYP2C19 inhibitor | 0.897 | CYP2C19 substrate | 0.891 |
| CYP2C8 substrate | 0.934 | CYP2C9 inhibitor | 0.673 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.986 |
| CYP2D6 substrate | 0.999 | CYP2E1 substrate | 0.86 |
| CYP3A4 inhibitor | 0.237 | CYP3A4 substrate | 0.977 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.22 | CL | 10.894 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.998 | Hepatotoxicity | 0.623 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.756 |
| FDAMDD | 0.217 | Skin Sensitization | 0.955 |
| Carcinogenicity | 0.094 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.941 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.627 | IGC50 | 3.895 |
| LC50FM | 1.467 | LC50DM | -2.959 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.346 | NR-AR-LBD | 0.194 |
| NR-AhR | 0.737 | NR-Aromatase | 0.033 |
| NR-ER | 0.386 | NR-ER-LBD | 0.391 |
| NR-PPAR-gamma | 0.165 | SR-ARE | 0.883 |
| SR-ATAD5 | 0.451 | SR-HSE | 0.102 |
| SR-MMP | 0.067 | SR-p53 | 0.197 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.