Compound information
- Natural Products
- NACP115633
- Molecular Formula
- C11H7BrO
- Molecular Weight
- 233.968026944 g/mol
- Structure
-
- IUPAC Name
- 5-bromonaphthalene-1-carbaldehyde
- InChI
- InChI=1S/C11H7BrO/c12-11-6-2-4-9-8(7-13)3-1-5-10(9)11/h1-7H
- InChI Key
- RFBLXLCJCJMOCN-UHFFFAOYSA-N
- SMILES
- O=CC1=CC=CC=2C(Br)=CC=CC12
- CAS
- SuperClass
- Benzenoids
- Class
- Naphthalenes
- SubClass
- None
- Source
- CNP0465044
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 | 3.515 |
| LogS | -4.066 | LogD | 3.114 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.021 | Pgp substrate | 0.519 |
| HIA | 0.961 | F20 % | 0.993 |
| F30 % | 0.965 | Caco-2 | -4.596 |
| MDCK | -4.505 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.882 | PPB | 88.034 |
| VD | 1.619 | Fu | 1.505 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.745 |
| CYP2A6 substrate | 0.849 | CYP2B6 substrate | 0.714 |
| CYP2C19 inhibitor | 0.882 | CYP2C19 substrate | 0.755 |
| CYP2C8 substrate | 0.787 | CYP2C9 inhibitor | 0.711 |
| CYP2C9 substrate | 0.094 | CYP2D6 inhibitor | 0.041 |
| CYP2D6 substrate | 0.832 | CYP2E1 substrate | 0.924 |
| CYP3A4 inhibitor | 0.125 | CYP3A4 substrate | 0.792 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.382 | CL | 6.045 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.064 | Hepatotoxicity | 0.991 |
| Mutagenicity | 0.223 | Rat Oral Acute Toxicity | 0.014 |
| FDAMDD | 0.209 | Skin Sensitization | 0.942 |
| Carcinogenicity | 0.957 | Eye Corrosion | 0.984 |
| Eye Irritation | 0.99 | Respiratory Toxicity | 0.96 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.456 | IGC50 | 4.033 |
| LC50FM | 5.201 | LC50DM | 5.97 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.197 | NR-AR-LBD | 0.604 |
| NR-AhR | 0.754 | NR-Aromatase | 0.046 |
| NR-ER | 0.606 | NR-ER-LBD | 0.511 |
| NR-PPAR-gamma | 0.904 | SR-ARE | 0.085 |
| SR-ATAD5 | 0.714 | SR-HSE | 0.657 |
| SR-MMP | 0.801 | SR-p53 | 0.837 |
Similar covalent drugs
No similar covalent drugs found for this compound.