Compound information
- Natural Products
- ZC2838376
- Molecular Formula
- C18H13BrO2
- Molecular Weight
- 340.009891756 g/mol
- Structure
-
- IUPAC Name
- 2-[(4-bromophenyl)methoxy]naphthalene-1-carbaldehyde
- InChI
- InChI=1S/C18H13BrO2/c19-15-8-5-13(6-9-15)12-21-18-10-7-14-3-1-2-4-16(14)17(18)11-20/h1-11H,12H2
- InChI Key
- AHSMXACOKJVXDS-UHFFFAOYSA-N
- SMILES
- O=Cc1c(OCc2ccc(Br)cc2)ccc2ccccc12
- Source
- ZINC000000455041
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 3 |
| Heteroatom Count | 3 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 26.3 Å2 | LogP | 4.886 |
| LogS | -6.103 | LogD | 4.135 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.059 | Pgp substrate | 0.213 |
| HIA | 0.959 | F20 % | 0.992 |
| F30 % | 0.967 | Caco-2 | -4.758 |
| MDCK | -4.725 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.231 | PPB | 99.993 |
| VD | 0.615 | Fu | 1.964 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.832 |
| CYP2A6 substrate | 0.671 | CYP2B6 substrate | 0.739 |
| CYP2C19 inhibitor | 0.946 | CYP2C19 substrate | 0.884 |
| CYP2C8 substrate | 0.897 | CYP2C9 inhibitor | 0.949 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.168 |
| CYP2D6 substrate | 0.961 | CYP2E1 substrate | 0.631 |
| CYP3A4 inhibitor | 0.241 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.153 | CL | 8.436 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.759 | Hepatotoxicity | 0.964 |
| Mutagenicity | 0.062 | Rat Oral Acute Toxicity | 0.029 |
| FDAMDD | 0.296 | Skin Sensitization | 0.991 |
| Carcinogenicity | 0.626 | Eye Corrosion | 0.036 |
| Eye Irritation | 0.968 | Respiratory Toxicity | 0.728 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.688 | IGC50 | 5.21 |
| LC50FM | 5.571 | LC50DM | 6.664 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.196 | NR-AR-LBD | 0.632 |
| NR-AhR | 0.816 | NR-Aromatase | 0.255 |
| NR-ER | 0.732 | NR-ER-LBD | 0.636 |
| NR-PPAR-gamma | 0.931 | SR-ARE | 0.494 |
| SR-ATAD5 | 0.785 | SR-HSE | 0.757 |
| SR-MMP | 0.873 | SR-p53 | 0.881 |
Similar covalent drugs
No similar covalent drugs found for this compound.