Compound information
- Natural Products
- ZC2575426
- Molecular Formula
- C19H21Cl2N3O2
- Molecular Weight
- 393.101082272 g/mol
- Structure
-
- IUPAC Name
- N-(3,4-dichlorophenyl)-4-[(3-methoxyphenyl)methyl]piperazine-1-carboxamide
- InChI
- InChI=1S/C19H21Cl2N3O2/c1-26-16-4-2-3-14(11-16)13-23-7-9-24(10-8-23)19(25)22-15-5-6-17(20)18(21)12-15/h2-6,11-12H,7-10,13H2,1H3,(H,22,25)
- InChI Key
- AJZWINGEJBOEDJ-UHFFFAOYSA-N
- SMILES
- COc1cccc(CN2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)c1
- Source
- ZINC000020274199
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 44.81 Å2 | LogP | 4.145 |
| LogS | -4.488 | LogD | 4.137 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.98 | Pgp substrate | 0.323 |
| HIA | 0.968 | F20 % | 0.993 |
| F30 % | 0.957 | Caco-2 | -4.896 |
| MDCK | -4.707 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.304 | PPB | 99.073 |
| VD | 1.739 | Fu | 1.622 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.335 | CYP1A2 substrate | 0.783 |
| CYP2A6 substrate | 0.786 | CYP2B6 substrate | 0.633 |
| CYP2C19 inhibitor | 0.986 | CYP2C19 substrate | 0.952 |
| CYP2C8 substrate | 0.913 | CYP2C9 inhibitor | 0.718 |
| CYP2C9 substrate | 0.391 | CYP2D6 inhibitor | 0.993 |
| CYP2D6 substrate | 0.989 | CYP2E1 substrate | 0.776 |
| CYP3A4 inhibitor | 0.847 | CYP3A4 substrate | 0.993 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.263 | CL | 9.812 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.998 | Hepatotoxicity | 0.938 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.566 |
| FDAMDD | 0.51 | Skin Sensitization | 0.894 |
| Carcinogenicity | 0.028 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.98 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.199 | IGC50 | 4.005 |
| LC50FM | 2.915 | LC50DM | 1.648 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.476 | NR-AR-LBD | 0.202 |
| NR-AhR | 0.767 | NR-Aromatase | 0.043 |
| NR-ER | 0.376 | NR-ER-LBD | 0.376 |
| NR-PPAR-gamma | 0.166 | SR-ARE | 0.893 |
| SR-ATAD5 | 0.469 | SR-HSE | 0.115 |
| SR-MMP | 0.153 | SR-p53 | 0.301 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.