Compound information
- Natural Products
- ZC2653539
- Molecular Formula
- C18H19BrClN3O
- Molecular Weight
- 407.040002008 g/mol
- Structure
-
- IUPAC Name
- N-(4-bromophenyl)-4-[(3-chlorophenyl)methyl]piperazine-1-carboxamide
- InChI
- InChI=1S/C18H19BrClN3O/c19-15-4-6-17(7-5-15)21-18(24)23-10-8-22(9-11-23)13-14-2-1-3-16(20)12-14/h1-7,12H,8-11,13H2,(H,21,24)
- InChI Key
- MIKYHOBYHOQLFV-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(Br)cc1)N1CCN(Cc2cccc(Cl)c2)CC1
- Source
- ZINC000017088098
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 35.58 Å2 | LogP | 4.25 |
| LogS | -4.806 | LogD | 4.139 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.996 | Pgp substrate | 0.946 |
| HIA | 0.965 | F20 % | 0.993 |
| F30 % | 0.984 | Caco-2 | -4.635 |
| MDCK | -4.919 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.596 | PPB | 98.559 |
| VD | 1.191 | Fu | 1.391 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.17 | CYP1A2 substrate | 0.79 |
| CYP2A6 substrate | 0.836 | CYP2B6 substrate | 0.655 |
| CYP2C19 inhibitor | 0.977 | CYP2C19 substrate | 0.955 |
| CYP2C8 substrate | 0.934 | CYP2C9 inhibitor | 0.758 |
| CYP2C9 substrate | 0.783 | CYP2D6 inhibitor | 0.986 |
| CYP2D6 substrate | 0.993 | CYP2E1 substrate | 0.928 |
| CYP3A4 inhibitor | 0.181 | CYP3A4 substrate | 0.992 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.232 | CL | 8.714 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.999 | Hepatotoxicity | 0.971 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.794 |
| FDAMDD | 0.67 | Skin Sensitization | 0.943 |
| Carcinogenicity | 0.04 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.866 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.705 | IGC50 | 3.846 |
| LC50FM | 3.877 | LC50DM | 2.538 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.344 | NR-AR-LBD | 0.195 |
| NR-AhR | 0.715 | NR-Aromatase | 0.032 |
| NR-ER | 0.355 | NR-ER-LBD | 0.307 |
| NR-PPAR-gamma | 0.188 | SR-ARE | 0.877 |
| SR-ATAD5 | 0.358 | SR-HSE | 0.155 |
| SR-MMP | 0.157 | SR-p53 | 0.115 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.