Compound information
- Natural Products
- ZC1067953
- Molecular Formula
- C10H8BrNO
- Molecular Weight
- 236.978925976 g/mol
- Structure
-
- IUPAC Name
- 4-(4-bromophenyl)-4-oxo-butanenitrile
- InChI
- InChI=1S/C10H8BrNO/c11-9-5-3-8(4-6-9)10(13)2-1-7-12/h3-6H,1-2H2
- InChI Key
- UYGZSAQXYMVSOE-UHFFFAOYSA-N
- SMILES
- N#CCCC(=O)c1ccc(Br)cc1
- Source
- ZINC000002392781
Warheads
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 40.86 Å2 | LogP | 2.035 |
| LogS | -2.938 | LogD | 2.282 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.089 | Pgp substrate | 0.997 |
| HIA | 0.966 | F20 % | 0.992 |
| F30 % | 0.967 | Caco-2 | -4.396 |
| MDCK | -4.469 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.999 | PPB | 85.38 |
| VD | 0.465 | Fu | 0.533 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.504 |
| CYP2A6 substrate | 0.657 | CYP2B6 substrate | 0.61 |
| CYP2C19 inhibitor | 0.653 | CYP2C19 substrate | 0.714 |
| CYP2C8 substrate | 0.764 | CYP2C9 inhibitor | 0.189 |
| CYP2C9 substrate | 0.451 | CYP2D6 inhibitor | 0.01 |
| CYP2D6 substrate | 0.465 | CYP2E1 substrate | 0.46 |
| CYP3A4 inhibitor | 0.016 | CYP3A4 substrate | 0.815 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.726 | CL | 6.936 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.315 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.596 |
| FDAMDD | 0.677 | Skin Sensitization | 0.996 |
| Carcinogenicity | 0.084 | Eye Corrosion | 0.958 |
| Eye Irritation | 0.99 | Respiratory Toxicity | 0.958 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.357 | IGC50 | 3.491 |
| LC50FM | 3.856 | LC50DM | 3.017 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.108 | NR-AR-LBD | 0.258 |
| NR-AhR | 0.133 | NR-Aromatase | 0.029 |
| NR-ER | 0.259 | NR-ER-LBD | 0.478 |
| NR-PPAR-gamma | 0.263 | SR-ARE | 0.04 |
| SR-ATAD5 | 0.608 | SR-HSE | 0.193 |
| SR-MMP | 0.007 | SR-p53 | 0.076 |
Similar covalent drugs
No similar covalent drugs found for this compound.