Compound information
- Natural Products
- ZC838756
- Molecular Formula
- C10H10BrNO2
- Molecular Weight
- 254.98949066 g/mol
- Structure
-
- IUPAC Name
- N-(2-bromophenyl)-3-oxo-butanamide
- InChI
- InChI=1S/C10H10BrNO2/c1-7(13)6-10(14)12-9-5-3-2-4-8(9)11/h2-5H,6H2,1H3,(H,12,14)
- InChI Key
- XFBZFPHVMQLUKL-UHFFFAOYSA-N
- SMILES
- CC(=O)CC(=O)Nc1ccccc1Br
- Source
- ZINC000000449537
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 46.17 Å2 | LogP | 1.2 |
| LogS | -2.202 | LogD | 1.401 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.992 | Pgp substrate | 0.006 |
| HIA | 0.96 | F20 % | 0.993 |
| F30 % | 0.945 | Caco-2 | -4.584 |
| MDCK | -4.546 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.998 | PPB | 64.055 |
| VD | 0.627 | Fu | 0.442 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.588 | CYP1A2 substrate | 0.476 |
| CYP2A6 substrate | 0.603 | CYP2B6 substrate | 0.528 |
| CYP2C19 inhibitor | 0.173 | CYP2C19 substrate | 0.856 |
| CYP2C8 substrate | 0.814 | CYP2C9 inhibitor | 0.046 |
| CYP2C9 substrate | 0.881 | CYP2D6 inhibitor | 0.001 |
| CYP2D6 substrate | 0.369 | CYP2E1 substrate | 0.438 |
| CYP3A4 inhibitor | 0.004 | CYP3A4 substrate | 0.396 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.73 | CL | 8.188 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.001 | Hepatotoxicity | 0.992 |
| Mutagenicity | 0.008 | Rat Oral Acute Toxicity | 0.15 |
| FDAMDD | 0.147 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.041 | Eye Corrosion | 0.182 |
| Eye Irritation | 0.667 | Respiratory Toxicity | 0.407 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.145 | IGC50 | 3.165 |
| LC50FM | 3.805 | LC50DM | 3.884 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.126 | NR-AR-LBD | 0.207 |
| NR-AhR | 0.367 | NR-Aromatase | 0.047 |
| NR-ER | 0.331 | NR-ER-LBD | 0.259 |
| NR-PPAR-gamma | 0.567 | SR-ARE | 0.041 |
| SR-ATAD5 | 0.369 | SR-HSE | 0.073 |
| SR-MMP | 0.018 | SR-p53 | 0.021 |
Similar covalent drugs
No similar covalent drugs found for this compound.