Compound information
- Natural Products
- ZC3009525
- Molecular Formula
- C19H21Cl2N3O
- Molecular Weight
- 377.106167652 g/mol
- Structure
-
- IUPAC Name
- N-(3,4-dichlorophenyl)-4-(2,5-dimethylphenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C19H21Cl2N3O/c1-13-3-4-14(2)18(11-13)23-7-9-24(10-8-23)19(25)22-15-5-6-16(20)17(21)12-15/h3-6,11-12H,7-10H2,1-2H3,(H,22,25)
- InChI Key
- ZXKLDKDVDPAWDP-UHFFFAOYSA-N
- SMILES
- Cc1ccc(C)c(N2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)c1
- Source
- ZINC000009877124
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 35.58 Å2 | LogP | 5.334 |
| LogS | -6.151 | LogD | 4.536 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.996 | Pgp substrate | 0.957 |
| HIA | 0.965 | F20 % | 0.99 |
| F30 % | 0.98 | Caco-2 | -4.881 |
| MDCK | -4.782 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.005 | PPB | 98.377 |
| VD | 1.223 | Fu | 1.744 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.421 | CYP1A2 substrate | 0.842 |
| CYP2A6 substrate | 0.783 | CYP2B6 substrate | 0.741 |
| CYP2C19 inhibitor | 0.894 | CYP2C19 substrate | 0.905 |
| CYP2C8 substrate | 0.909 | CYP2C9 inhibitor | 0.736 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.418 |
| CYP2D6 substrate | 0.976 | CYP2E1 substrate | 0.975 |
| CYP3A4 inhibitor | 0.753 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.368 | CL | 3.432 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.945 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.086 |
| FDAMDD | 0.494 | Skin Sensitization | 0.956 |
| Carcinogenicity | 0.947 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.252 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.496 | IGC50 | 4.168 |
| LC50FM | 2.297 | LC50DM | 0.655 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.584 | NR-AR-LBD | 0.227 |
| NR-AhR | 0.847 | NR-Aromatase | 0.433 |
| NR-ER | 0.545 | NR-ER-LBD | 0.455 |
| NR-PPAR-gamma | 0.367 | SR-ARE | 0.845 |
| SR-ATAD5 | 0.641 | SR-HSE | 0.178 |
| SR-MMP | 0.751 | SR-p53 | 0.714 |
Similar covalent drugs
No similar covalent drugs found for this compound.