Compound information
- Natural Products
- ZC1069132
- Molecular Formula
- C9H6BrNO
- Molecular Weight
- 222.963275912 g/mol
- Structure
-
- IUPAC Name
- 3-(4-bromophenyl)-3-oxo-propanenitrile
- InChI
- InChI=1S/C9H6BrNO/c10-8-3-1-7(2-4-8)9(12)5-6-11/h1-4H,5H2
- InChI Key
- HSNWUXWZCSDJPL-UHFFFAOYSA-N
- SMILES
- N#CCC(=O)c1ccc(Br)cc1
- Source
- ZINC000000251883
Warheads
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 12 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 40.86 Å2 | LogP | 2.076 |
| LogS | -3.315 | LogD | 2.132 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.06 | Pgp substrate | 0.783 |
| HIA | 0.968 | F20 % | 0.984 |
| F30 % | 0.978 | Caco-2 | -4.406 |
| MDCK | -4.611 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.998 | PPB | 81.665 |
| VD | 0.531 | Fu | 0.613 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.656 |
| CYP2A6 substrate | 0.798 | CYP2B6 substrate | 0.651 |
| CYP2C19 inhibitor | 0.747 | CYP2C19 substrate | 0.825 |
| CYP2C8 substrate | 0.8 | CYP2C9 inhibitor | 0.11 |
| CYP2C9 substrate | 0.663 | CYP2D6 inhibitor | 0.011 |
| CYP2D6 substrate | 0.531 | CYP2E1 substrate | 0.487 |
| CYP3A4 inhibitor | 0.045 | CYP3A4 substrate | 0.587 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.645 | CL | 8.136 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.772 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.845 |
| FDAMDD | 0.672 | Skin Sensitization | 0.993 |
| Carcinogenicity | 0.285 | Eye Corrosion | 0.999 |
| Eye Irritation | 0.985 | Respiratory Toxicity | 0.989 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.544 | IGC50 | 3.893 |
| LC50FM | 4.612 | LC50DM | 5.237 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.115 | NR-AR-LBD | 0.377 |
| NR-AhR | 0.126 | NR-Aromatase | 0.031 |
| NR-ER | 0.24 | NR-ER-LBD | 0.449 |
| NR-PPAR-gamma | 0.283 | SR-ARE | 0.029 |
| SR-ATAD5 | 0.574 | SR-HSE | 0.142 |
| SR-MMP | 0.008 | SR-p53 | 0.04 |
Similar covalent drugs
No similar covalent drugs found for this compound.