Compound information
- Natural Products
- ZC762945
- Molecular Formula
- C9H7BrO2
- Molecular Weight
- 225.962941564 g/mol
- Structure
-
- IUPAC Name
- 3-(4-bromophenyl)-3-oxo-propanal
- InChI
- InChI=1S/C9H7BrO2/c10-8-3-1-7(2-4-8)9(12)5-6-11/h1-4,6H,5H2
- InChI Key
- IRCGYNVVGNXQLH-UHFFFAOYSA-N
- SMILES
- O=CCC(=O)c1ccc(Br)cc1
- Source
- ZINC000001669695
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 12 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 34.14 Å2 | LogP | 1.861 |
| LogS | -2.921 | LogD | 1.656 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.399 | Pgp substrate | 0.007 |
| HIA | 0.97 | F20 % | 0.989 |
| F30 % | 0.971 | Caco-2 | -4.509 |
| MDCK | -4.516 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.987 | PPB | 63.412 |
| VD | 1.099 | Fu | 0.556 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.502 |
| CYP2A6 substrate | 0.654 | CYP2B6 substrate | 0.569 |
| CYP2C19 inhibitor | 0.555 | CYP2C19 substrate | 0.728 |
| CYP2C8 substrate | 0.759 | CYP2C9 inhibitor | 0.352 |
| CYP2C9 substrate | 0.143 | CYP2D6 inhibitor | 0.005 |
| CYP2D6 substrate | 0.518 | CYP2E1 substrate | 0.496 |
| CYP3A4 inhibitor | 0.006 | CYP3A4 substrate | 0.098 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.812 | CL | 6.183 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.005 | Hepatotoxicity | 0.993 |
| Mutagenicity | 0.048 | Rat Oral Acute Toxicity | 0.331 |
| FDAMDD | 0.294 | Skin Sensitization | 0.991 |
| Carcinogenicity | 0.254 | Eye Corrosion | 0.991 |
| Eye Irritation | 0.976 | Respiratory Toxicity | 0.485 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.581 | IGC50 | 4.199 |
| LC50FM | 4.54 | LC50DM | 4.625 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.162 | NR-AR-LBD | 0.294 |
| NR-AhR | 0.154 | NR-Aromatase | 0.042 |
| NR-ER | 0.572 | NR-ER-LBD | 0.294 |
| NR-PPAR-gamma | 0.686 | SR-ARE | 0.058 |
| SR-ATAD5 | 0.607 | SR-HSE | 0.117 |
| SR-MMP | 0.025 | SR-p53 | 0.208 |
Similar covalent drugs
No similar covalent drugs found for this compound.