Compound information
- Natural Products
- ZC196153
- Molecular Formula
- C9H8O2
- Molecular Weight
- 148.052429496 g/mol
- Structure
-
- IUPAC Name
- 2,3-dihydrobenzofuran-6-carbaldehyde
- InChI
- InChI=1S/C9H8O2/c10-6-7-1-2-8-3-4-11-9(8)5-7/h1-2,5-6H,3-4H2
- InChI Key
- XSJAJQSDUJUNAI-UHFFFAOYSA-N
- SMILES
- O=Cc1ccc2c(c1)OCC2
- Source
- ZINC000034412898
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 11 | Ring Count | 2 |
| Heteroatom Count | 2 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 26.3 Å2 | LogP | 1.83 |
| LogS | -2.654 | LogD | 1.477 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.038 | Pgp substrate | 0.457 |
| HIA | 0.962 | F20 % | 0.96 |
| F30 % | 0.855 | Caco-2 | -4.438 |
| MDCK | -4.545 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.97 | PPB | 54.074 |
| VD | 1.408 | Fu | 0.371 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.538 |
| CYP2A6 substrate | 0.661 | CYP2B6 substrate | 0.691 |
| CYP2C19 inhibitor | 0.752 | CYP2C19 substrate | 0.637 |
| CYP2C8 substrate | 0.587 | CYP2C9 inhibitor | 0.034 |
| CYP2C9 substrate | 0.153 | CYP2D6 inhibitor | 0.036 |
| CYP2D6 substrate | 0.443 | CYP2E1 substrate | 0.752 |
| CYP3A4 inhibitor | 0.006 | CYP3A4 substrate | 0.447 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.528 | CL | 10.945 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.053 | Hepatotoxicity | 0.78 |
| Mutagenicity | 0.008 | Rat Oral Acute Toxicity | 0.006 |
| FDAMDD | 0.164 | Skin Sensitization | 0.209 |
| Carcinogenicity | 0.803 | Eye Corrosion | 0.774 |
| Eye Irritation | 0.987 | Respiratory Toxicity | 0.721 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.731 | IGC50 | 3.15 |
| LC50FM | 3.867 | LC50DM | 4.21 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.15 | NR-AR-LBD | 0.258 |
| NR-AhR | 0.127 | NR-Aromatase | 0.041 |
| NR-ER | 0.53 | NR-ER-LBD | 0.41 |
| NR-PPAR-gamma | 0.283 | SR-ARE | 0.197 |
| SR-ATAD5 | 0.677 | SR-HSE | 0.128 |
| SR-MMP | 0.051 | SR-p53 | 0.493 |
Similar covalent drugs
No similar covalent drugs found for this compound.