Compound information
- Natural Products
- ZC1331300
- Molecular Formula
- C11H7BrO
- Molecular Weight
- 233.968026944 g/mol
- Structure
-
- IUPAC Name
- 6-bromonaphthalene-1-carbaldehyde
- InChI
- InChI=1S/C11H7BrO/c12-10-4-5-11-8(6-10)2-1-3-9(11)7-13/h1-7H
- InChI Key
- MWEHPPKJMIZOML-UHFFFAOYSA-N
- SMILES
- O=Cc1cccc2cc(Br)ccc12
- Source
- ZINC000071256801
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 2 |
| Heteroatom Count | 2 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 17.07 Å2 | LogP | 3.689 |
| LogS | -4.231 | LogD | 3.306 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.031 | Pgp substrate | 0.029 |
| HIA | 0.962 | F20 % | 0.987 |
| F30 % | 0.964 | Caco-2 | -4.625 |
| MDCK | -4.597 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.982 | PPB | 97.296 |
| VD | 1.049 | Fu | 1.668 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.841 |
| CYP2A6 substrate | 0.925 | CYP2B6 substrate | 0.819 |
| CYP2C19 inhibitor | 0.884 | CYP2C19 substrate | 0.87 |
| CYP2C8 substrate | 0.786 | CYP2C9 inhibitor | 0.385 |
| CYP2C9 substrate | 0.951 | CYP2D6 inhibitor | 0.221 |
| CYP2D6 substrate | 0.941 | CYP2E1 substrate | 0.994 |
| CYP3A4 inhibitor | 0.068 | CYP3A4 substrate | 0.554 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.333 | CL | 6.334 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.34 | Hepatotoxicity | 0.996 |
| Mutagenicity | 0.157 | Rat Oral Acute Toxicity | 0.008 |
| FDAMDD | 0.192 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.927 | Eye Corrosion | 0.999 |
| Eye Irritation | 0.99 | Respiratory Toxicity | 0.884 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.522 | IGC50 | 4.101 |
| LC50FM | 5.223 | LC50DM | 6.096 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.18 | NR-AR-LBD | 0.594 |
| NR-AhR | 0.664 | NR-Aromatase | 0.041 |
| NR-ER | 0.631 | NR-ER-LBD | 0.504 |
| NR-PPAR-gamma | 0.908 | SR-ARE | 0.111 |
| SR-ATAD5 | 0.721 | SR-HSE | 0.492 |
| SR-MMP | 0.762 | SR-p53 | 0.845 |
Similar covalent drugs
No similar covalent drugs found for this compound.