Compound information
- Natural Products
- ZC1731331
- Molecular Formula
- C12H9BrO2
- Molecular Weight
- 263.978591628 g/mol
- Structure
-
- IUPAC Name
- 6-bromo-2-methoxy-naphthalene-1-carbaldehyde
- InChI
- InChI=1S/C12H9BrO2/c1-15-12-5-2-8-6-9(13)3-4-10(8)11(12)7-14/h2-7H,1H3
- InChI Key
- FZEXYGLVXBZDPE-UHFFFAOYSA-N
- SMILES
- COc1ccc2cc(Br)ccc2c1C=O
- Source
- ZINC000038534742
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 2 |
| Heteroatom Count | 3 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 26.3 Å2 | LogP | 3.63 |
| LogS | -4.036 | LogD | 3.29 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.037 | Pgp substrate | 0.487 |
| HIA | 0.961 | F20 % | 0.988 |
| F30 % | 0.969 | Caco-2 | -4.674 |
| MDCK | -4.662 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.351 | PPB | 99.242 |
| VD | 0.777 | Fu | 1.824 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.852 |
| CYP2A6 substrate | 0.901 | CYP2B6 substrate | 0.777 |
| CYP2C19 inhibitor | 0.838 | CYP2C19 substrate | 0.871 |
| CYP2C8 substrate | 0.806 | CYP2C9 inhibitor | 0.6 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.057 |
| CYP2D6 substrate | 0.951 | CYP2E1 substrate | 0.981 |
| CYP3A4 inhibitor | 0.179 | CYP3A4 substrate | 0.261 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.386 | CL | 7.849 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.746 | Hepatotoxicity | 0.972 |
| Mutagenicity | 0.131 | Rat Oral Acute Toxicity | 0.007 |
| FDAMDD | 0.164 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.889 | Eye Corrosion | 0.977 |
| Eye Irritation | 0.975 | Respiratory Toxicity | 0.964 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.162 | IGC50 | 4.252 |
| LC50FM | 5.357 | LC50DM | 6.199 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.259 | NR-AR-LBD | 0.766 |
| NR-AhR | 0.848 | NR-Aromatase | 0.103 |
| NR-ER | 0.667 | NR-ER-LBD | 0.51 |
| NR-PPAR-gamma | 0.908 | SR-ARE | 0.213 |
| SR-ATAD5 | 0.776 | SR-HSE | 0.757 |
| SR-MMP | 0.607 | SR-p53 | 0.884 |
Similar covalent drugs
No similar covalent drugs found for this compound.