Compound information
- Natural Products
- ZC2901184
- Molecular Formula
- C19H22BrN3OS
- Molecular Weight
- 419.066695424 g/mol
- Structure
-
- IUPAC Name
- 4-[(3-bromophenyl)methyl]-N-(3-methylsulfanylphenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C19H22BrN3OS/c1-25-18-7-3-6-17(13-18)21-19(24)23-10-8-22(9-11-23)14-15-4-2-5-16(20)12-15/h2-7,12-13H,8-11,14H2,1H3,(H,21,24)
- InChI Key
- UGUFUDGKEAKGGJ-UHFFFAOYSA-N
- SMILES
- CSc1cccc(NC(=O)N2CCN(Cc3cccc(Br)c3)CC2)c1
- Source
- ZINC000013320016
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 35.58 Å2 | LogP | 4.181 |
| LogS | -5.043 | LogD | 4.607 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.997 | Pgp substrate | 0.926 |
| HIA | 0.968 | F20 % | 0.985 |
| F30 % | 0.971 | Caco-2 | -5.313 |
| MDCK | -5.269 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.92 | PPB | 99.024 |
| VD | 1.08 | Fu | 1.748 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.196 | CYP1A2 substrate | 0.745 |
| CYP2A6 substrate | 0.739 | CYP2B6 substrate | 0.497 |
| CYP2C19 inhibitor | 0.984 | CYP2C19 substrate | 0.963 |
| CYP2C8 substrate | 0.876 | CYP2C9 inhibitor | 0.688 |
| CYP2C9 substrate | 0.066 | CYP2D6 inhibitor | 0.982 |
| CYP2D6 substrate | 0.952 | CYP2E1 substrate | 0.667 |
| CYP3A4 inhibitor | 0.343 | CYP3A4 substrate | 0.99 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.349 | CL | 9.447 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.984 | Hepatotoxicity | 0.993 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.788 |
| FDAMDD | 0.74 | Skin Sensitization | 0.938 |
| Carcinogenicity | 0.012 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.965 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.654 | IGC50 | 4.173 |
| LC50FM | 4.474 | LC50DM | 3.624 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.383 | NR-AR-LBD | 0.188 |
| NR-AhR | 0.605 | NR-Aromatase | 0.029 |
| NR-ER | 0.351 | NR-ER-LBD | 0.317 |
| NR-PPAR-gamma | 0.18 | SR-ARE | 0.849 |
| SR-ATAD5 | 0.349 | SR-HSE | 0.168 |
| SR-MMP | 0.113 | SR-p53 | 0.078 |
Similar covalent drugs
No similar covalent drugs found for this compound.