Compound information
- Natural Products
- ZC2093094
- Molecular Formula
- C13H9BrO
- Molecular Weight
- 259.983677008 g/mol
- Structure
-
- IUPAC Name
- 3-(3-bromophenyl)benzaldehyde
- InChI
- InChI=1S/C13H9BrO/c14-13-6-2-5-12(8-13)11-4-1-3-10(7-11)9-15/h1-9H
- InChI Key
- KWNAGYUQQCUXKX-UHFFFAOYSA-N
- SMILES
- O=Cc1cccc(-c2cccc(Br)c2)c1
- Source
- ZINC000001256441
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 2 |
| Heteroatom Count | 2 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 17.07 Å2 | LogP | 4.301 |
| LogS | -4.787 | LogD | 3.657 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.085 | Pgp substrate | 0.432 |
| HIA | 0.964 | F20 % | 0.97 |
| F30 % | 0.972 | Caco-2 | -4.667 |
| MDCK | -4.853 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.33 | PPB | 96.231 |
| VD | 0.775 | Fu | 1.734 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.862 |
| CYP2A6 substrate | 0.584 | CYP2B6 substrate | 0.714 |
| CYP2C19 inhibitor | 0.897 | CYP2C19 substrate | 0.897 |
| CYP2C8 substrate | 0.774 | CYP2C9 inhibitor | 0.511 |
| CYP2C9 substrate | 0.343 | CYP2D6 inhibitor | 0.317 |
| CYP2D6 substrate | 0.912 | CYP2E1 substrate | 0.994 |
| CYP3A4 inhibitor | 0.173 | CYP3A4 substrate | 0.69 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.367 | CL | 6.27 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.034 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.012 | Rat Oral Acute Toxicity | 0.017 |
| FDAMDD | 0.393 | Skin Sensitization | 0.963 |
| Carcinogenicity | 0.707 | Eye Corrosion | 0.986 |
| Eye Irritation | 0.972 | Respiratory Toxicity | 0.192 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.127 | IGC50 | 4.621 |
| LC50FM | 5.515 | LC50DM | 5.963 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.355 | NR-AR-LBD | 0.209 |
| NR-AhR | 0.013 | NR-Aromatase | 0.045 |
| NR-ER | 0.715 | NR-ER-LBD | 0.473 |
| NR-PPAR-gamma | 0.802 | SR-ARE | 0.11 |
| SR-ATAD5 | 0.688 | SR-HSE | 0.093 |
| SR-MMP | 0.22 | SR-p53 | 0.169 |
Similar covalent drugs
No similar covalent drugs found for this compound.