Compound information
- Natural Products
- ZC2594510
- Molecular Formula
- C17H16Cl2FN3O
- Molecular Weight
- 367.065445712 g/mol
- Structure
-
- IUPAC Name
- N-(3,4-dichlorophenyl)-4-(2-fluorophenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C17H16Cl2FN3O/c18-13-6-5-12(11-14(13)19)21-17(24)23-9-7-22(8-10-23)16-4-2-1-3-15(16)20/h1-6,11H,7-10H2,(H,21,24)
- InChI Key
- JXQMZCNCBYYUKY-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(c2ccccc2F)CC1
- Source
- ZINC000005394987
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 35.58 Å2 | LogP | 4.665 |
| LogS | -5.712 | LogD | 4.304 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.988 | Pgp substrate | 0.148 |
| HIA | 0.965 | F20 % | 0.993 |
| F30 % | 0.972 | Caco-2 | -4.986 |
| MDCK | -4.665 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.003 | PPB | 98.554 |
| VD | 1.706 | Fu | 1.926 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.854 | CYP1A2 substrate | 0.785 |
| CYP2A6 substrate | 0.707 | CYP2B6 substrate | 0.706 |
| CYP2C19 inhibitor | 0.881 | CYP2C19 substrate | 0.824 |
| CYP2C8 substrate | 0.882 | CYP2C9 inhibitor | 0.922 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.427 |
| CYP2D6 substrate | 0.984 | CYP2E1 substrate | 0.97 |
| CYP3A4 inhibitor | 0.462 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.407 | CL | 4.255 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.978 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.224 |
| FDAMDD | 0.658 | Skin Sensitization | 0.939 |
| Carcinogenicity | 0.863 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.004 | Respiratory Toxicity | 0.451 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.379 | IGC50 | 3.837 |
| LC50FM | 0.086 | LC50DM | -0.311 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.608 | NR-AR-LBD | 0.224 |
| NR-AhR | 0.835 | NR-Aromatase | 0.181 |
| NR-ER | 0.582 | NR-ER-LBD | 0.487 |
| NR-PPAR-gamma | 0.369 | SR-ARE | 0.859 |
| SR-ATAD5 | 0.643 | SR-HSE | 0.187 |
| SR-MMP | 0.765 | SR-p53 | 0.712 |
Similar covalent drugs
No similar covalent drugs found for this compound.