Compound information
- Natural Products
- ZC1684935
- Molecular Formula
- C11H7BrO2
- Molecular Weight
- 249.962941564 g/mol
- Structure
-
- IUPAC Name
- 3-bromo-2-hydroxy-naphthalene-1-carbaldehyde
- InChI
- InChI=1S/C11H7BrO2/c12-10-5-7-3-1-2-4-8(7)9(6-13)11(10)14/h1-6,14H
- InChI Key
- JNMWFAZXITZICI-UHFFFAOYSA-N
- SMILES
- O=Cc1c(O)c(Br)cc2ccccc12
- Source
- ZINC000000336086
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 2 |
| Heteroatom Count | 3 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 37.3 Å2 | LogP | 3.693 |
| LogS | -3.879 | LogD | 2.856 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.094 | Pgp substrate | 0.002 |
| HIA | 0.964 | F20 % | 0.993 |
| F30 % | 0.967 | Caco-2 | -4.738 |
| MDCK | -4.611 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.03 | PPB | 98.618 |
| VD | 0.982 | Fu | 1.926 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.786 |
| CYP2A6 substrate | 0.845 | CYP2B6 substrate | 0.721 |
| CYP2C19 inhibitor | 0.607 | CYP2C19 substrate | 0.661 |
| CYP2C8 substrate | 0.714 | CYP2C9 inhibitor | 0.798 |
| CYP2C9 substrate | 0.158 | CYP2D6 inhibitor | 0.123 |
| CYP2D6 substrate | 0.458 | CYP2E1 substrate | 0.913 |
| CYP3A4 inhibitor | 0.05 | CYP3A4 substrate | 0.256 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.769 | CL | 7.68 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.151 | Hepatotoxicity | 0.972 |
| Mutagenicity | 0.084 | Rat Oral Acute Toxicity | 0.063 |
| FDAMDD | 0.174 | Skin Sensitization | 0.994 |
| Carcinogenicity | 0.811 | Eye Corrosion | 0.85 |
| Eye Irritation | 0.989 | Respiratory Toxicity | 0.98 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.167 | IGC50 | 4.441 |
| LC50FM | 5.232 | LC50DM | 6.121 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.157 | NR-AR-LBD | 0.797 |
| NR-AhR | 0.86 | NR-Aromatase | 0.147 |
| NR-ER | 0.666 | NR-ER-LBD | 0.564 |
| NR-PPAR-gamma | 0.955 | SR-ARE | 0.82 |
| SR-ATAD5 | 0.788 | SR-HSE | 0.912 |
| SR-MMP | 0.963 | SR-p53 | 0.875 |
Similar covalent drugs
No similar covalent drugs found for this compound.