Compound information
- Natural Products
- ZC2209569
- Molecular Formula
- C17H18Cl2N4O
- Molecular Weight
- 364.085766556 g/mol
- Structure
-
- IUPAC Name
- N-(2,3-dichlorophenyl)-4-(4-pyridylmethyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C17H18Cl2N4O/c18-14-2-1-3-15(16(14)19)21-17(24)23-10-8-22(9-11-23)12-13-4-6-20-7-5-13/h1-7H,8-12H2,(H,21,24)
- InChI Key
- IZIMNODBNBKPPC-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccc(Cl)c1Cl)N1CCN(Cc2ccncc2)CC1
- Source
- ZINC000013324363
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 48.47 Å2 | LogP | 3.091 |
| LogS | -3.148 | LogD | 3.245 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.941 | Pgp substrate | 0.771 |
| HIA | 0.967 | F20 % | 0.992 |
| F30 % | 0.981 | Caco-2 | -4.833 |
| MDCK | -4.68 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.73 | PPB | 89.732 |
| VD | 2.485 | Fu | 0.543 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.664 | CYP1A2 substrate | 0.781 |
| CYP2A6 substrate | 0.825 | CYP2B6 substrate | 0.752 |
| CYP2C19 inhibitor | 0.916 | CYP2C19 substrate | 0.887 |
| CYP2C8 substrate | 0.888 | CYP2C9 inhibitor | 0.987 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.997 |
| CYP2D6 substrate | 0.997 | CYP2E1 substrate | 0.909 |
| CYP3A4 inhibitor | 0.755 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.412 | CL | 9.803 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.838 | Hepatotoxicity | 0.836 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.869 |
| FDAMDD | 0.688 | Skin Sensitization | 0.897 |
| Carcinogenicity | 0.028 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.964 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.79 | IGC50 | 2.835 |
| LC50FM | 2.78 | LC50DM | 0.404 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.405 | NR-AR-LBD | 0.262 |
| NR-AhR | 0.786 | NR-Aromatase | 0.101 |
| NR-ER | 0.349 | NR-ER-LBD | 0.381 |
| NR-PPAR-gamma | 0.176 | SR-ARE | 0.861 |
| SR-ATAD5 | 0.399 | SR-HSE | 0.371 |
| SR-MMP | 0.016 | SR-p53 | 0.13 |
Similar covalent drugs
No similar covalent drugs found for this compound.