Compound information
- Natural Products
- ZC1328780
- Molecular Formula
- C11H7BrO
- Molecular Weight
- 233.968026944 g/mol
- Structure
-
- IUPAC Name
- 1-bromonaphthalene-2-carbaldehyde
- InChI
- InChI=1S/C11H7BrO/c12-11-9(7-13)6-5-8-3-1-2-4-10(8)11/h1-7H
- InChI Key
- CYGUXEZVBLMVRV-UHFFFAOYSA-N
- SMILES
- O=Cc1ccc2ccccc2c1Br
- Source
- ZINC000002507999
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 | 3.371 |
| LogS | -3.944 | LogD | 3.098 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.042 | Pgp substrate | 0.003 |
| HIA | 0.962 | F20 % | 0.993 |
| F30 % | 0.971 | Caco-2 | -4.521 |
| MDCK | -4.494 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.798 | PPB | 76.21 |
| VD | 1.808 | Fu | 1.299 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.715 |
| CYP2A6 substrate | 0.837 | CYP2B6 substrate | 0.7 |
| CYP2C19 inhibitor | 0.831 | CYP2C19 substrate | 0.765 |
| CYP2C8 substrate | 0.746 | CYP2C9 inhibitor | 0.76 |
| CYP2C9 substrate | 0.463 | CYP2D6 inhibitor | 0.024 |
| CYP2D6 substrate | 0.667 | CYP2E1 substrate | 0.947 |
| CYP3A4 inhibitor | 0.054 | CYP3A4 substrate | 0.888 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.442 | CL | 6.688 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.026 | Hepatotoxicity | 0.987 |
| Mutagenicity | 0.184 | Rat Oral Acute Toxicity | 0.003 |
| FDAMDD | 0.199 | Skin Sensitization | 0.869 |
| Carcinogenicity | 0.83 | Eye Corrosion | 0.999 |
| Eye Irritation | 0.991 | Respiratory Toxicity | 0.824 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.245 | IGC50 | 4.031 |
| LC50FM | 5.015 | LC50DM | 5.722 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.259 | NR-AR-LBD | 0.547 |
| NR-AhR | 0.765 | NR-Aromatase | 0.098 |
| NR-ER | 0.681 | NR-ER-LBD | 0.588 |
| NR-PPAR-gamma | 0.897 | SR-ARE | 0.114 |
| SR-ATAD5 | 0.752 | SR-HSE | 0.746 |
| SR-MMP | 0.616 | SR-p53 | 0.857 |
Similar covalent drugs
No similar covalent drugs found for this compound.