Compound information
- Natural Products
- ZC3153708
- Molecular Formula
- C19H21BrClN3O
- Molecular Weight
- 421.055652072 g/mol
- Structure
-
- IUPAC Name
- N-(4-bromo-3-methyl-phenyl)-4-(5-chloro-2-methyl-phenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C19H21BrClN3O/c1-13-3-4-15(21)12-18(13)23-7-9-24(10-8-23)19(25)22-16-5-6-17(20)14(2)11-16/h3-6,11-12H,7-10H2,1-2H3,(H,22,25)
- InChI Key
- AQKDJOLHIQERAR-UHFFFAOYSA-N
- SMILES
- Cc1cc(NC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)ccc1Br
- Source
- ZINC000002513665
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 35.58 Å2 | LogP | 5.345 |
| LogS | -6.356 | LogD | 4.631 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.996 | Pgp substrate | 0.963 |
| HIA | 0.963 | F20 % | 0.99 |
| F30 % | 0.981 | Caco-2 | -5.23 |
| MDCK | -4.897 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.009 | PPB | 98.012 |
| VD | 1.024 | Fu | 1.713 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.172 | CYP1A2 substrate | 0.844 |
| CYP2A6 substrate | 0.776 | CYP2B6 substrate | 0.747 |
| CYP2C19 inhibitor | 0.909 | CYP2C19 substrate | 0.916 |
| CYP2C8 substrate | 0.905 | CYP2C9 inhibitor | 0.631 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.319 |
| CYP2D6 substrate | 0.978 | CYP2E1 substrate | 0.985 |
| CYP3A4 inhibitor | 0.719 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.395 | CL | 2.821 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.96 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.147 |
| FDAMDD | 0.602 | Skin Sensitization | 0.938 |
| Carcinogenicity | 0.924 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.356 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.175 | IGC50 | 3.974 |
| LC50FM | 2.366 | LC50DM | 3.181 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.512 | NR-AR-LBD | 0.223 |
| NR-AhR | 0.845 | NR-Aromatase | 0.288 |
| NR-ER | 0.529 | NR-ER-LBD | 0.376 |
| NR-PPAR-gamma | 0.346 | SR-ARE | 0.836 |
| SR-ATAD5 | 0.604 | SR-HSE | 0.164 |
| SR-MMP | 0.606 | SR-p53 | 0.608 |
Similar covalent drugs
No similar covalent drugs found for this compound.