Compound information
- Natural Products
- ZC2918755
- Molecular Formula
- C22H28BrN3O2
- Molecular Weight
- 445.136489236 g/mol
- Structure
-
- IUPAC Name
- N-(3-bromophenyl)-4-[(4-butoxyphenyl)methyl]piperazine-1-carboxamide
- InChI
- InChI=1S/C22H28BrN3O2/c1-2-3-15-28-21-9-7-18(8-10-21)17-25-11-13-26(14-12-25)22(27)24-20-6-4-5-19(23)16-20/h4-10,16H,2-3,11-15,17H2,1H3,(H,24,27)
- InChI Key
- NXCIRGFNHMPUNX-UHFFFAOYSA-N
- SMILES
- CCCCOc1ccc(CN2CCN(C(=O)Nc3cccc(Br)c3)CC2)cc1
- Source
- ZINC000013322783
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 7 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 44.81 Å2 | LogP | 4.949 |
| LogS | -5.193 | LogD | 4.655 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.995 | Pgp substrate | 0.897 |
| HIA | 0.967 | F20 % | 0.943 |
| F30 % | 0.641 | Caco-2 | -5.141 |
| MDCK | -5.165 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.126 | PPB | 97.045 |
| VD | 1.23 | Fu | 1.497 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.037 | CYP1A2 substrate | 0.756 |
| CYP2A6 substrate | 0.694 | CYP2B6 substrate | 0.616 |
| CYP2C19 inhibitor | 0.973 | CYP2C19 substrate | 0.934 |
| CYP2C8 substrate | 0.878 | CYP2C9 inhibitor | 0.477 |
| CYP2C9 substrate | 0.752 | CYP2D6 inhibitor | 0.93 |
| CYP2D6 substrate | 0.998 | CYP2E1 substrate | 0.674 |
| CYP3A4 inhibitor | 0.356 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.164 | CL | 8.508 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.999 | Hepatotoxicity | 0.888 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.68 |
| FDAMDD | 0.536 | Skin Sensitization | 0.838 |
| Carcinogenicity | 0.024 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.948 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.76 | IGC50 | 4.707 |
| LC50FM | 3.612 | LC50DM | 3.445 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.408 | NR-AR-LBD | 0.182 |
| NR-AhR | 0.713 | NR-Aromatase | 0.055 |
| NR-ER | 0.442 | NR-ER-LBD | 0.37 |
| NR-PPAR-gamma | 0.216 | SR-ARE | 0.885 |
| SR-ATAD5 | 0.38 | SR-HSE | 0.266 |
| SR-MMP | 0.686 | SR-p53 | 0.117 |
Similar covalent drugs
No similar covalent drugs found for this compound.