Compound information
- Natural Products
- ZC2205280
- Molecular Formula
- C18H20BrN3O
- Molecular Weight
- 373.07897436 g/mol
- Structure
-
- IUPAC Name
- 4-benzyl-N-(4-bromophenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C18H20BrN3O/c19-16-6-8-17(9-7-16)20-18(23)22-12-10-21(11-13-22)14-15-4-2-1-3-5-15/h1-9H,10-14H2,(H,20,23)
- InChI Key
- CVLDFZUJYJVHMW-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(Br)cc1)N1CCN(Cc2ccccc2)CC1
- Source
- ZINC000020522524
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 35.58 Å2 | LogP | 3.655 |
| LogS | -4.023 | LogD | 3.874 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.979 | Pgp substrate | 0.944 |
| HIA | 0.968 | F20 % | 0.994 |
| F30 % | 0.978 | Caco-2 | -4.635 |
| MDCK | -4.966 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.405 | PPB | 95.188 |
| VD | 1.019 | Fu | 1.049 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.177 | CYP1A2 substrate | 0.768 |
| CYP2A6 substrate | 0.823 | CYP2B6 substrate | 0.7 |
| CYP2C19 inhibitor | 0.949 | CYP2C19 substrate | 0.847 |
| CYP2C8 substrate | 0.865 | CYP2C9 inhibitor | 0.759 |
| CYP2C9 substrate | 0.984 | CYP2D6 inhibitor | 0.976 |
| CYP2D6 substrate | 0.998 | CYP2E1 substrate | 0.912 |
| CYP3A4 inhibitor | 0.016 | CYP3A4 substrate | 0.983 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.301 | CL | 9.714 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.997 | Hepatotoxicity | 0.894 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.832 |
| FDAMDD | 0.473 | Skin Sensitization | 0.97 |
| Carcinogenicity | 0.036 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.008 | Respiratory Toxicity | 0.904 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.317 | IGC50 | 3.475 |
| LC50FM | 3.795 | LC50DM | 1.913 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.405 | NR-AR-LBD | 0.183 |
| NR-AhR | 0.725 | NR-Aromatase | 0.021 |
| NR-ER | 0.348 | NR-ER-LBD | 0.321 |
| NR-PPAR-gamma | 0.18 | SR-ARE | 0.862 |
| SR-ATAD5 | 0.393 | SR-HSE | 0.146 |
| SR-MMP | 0.083 | SR-p53 | 0.077 |
Similar covalent drugs
No similar covalent drugs found for this compound.