Compound information
- Natural Products
- ZC183923
- Molecular Formula
- C9H8O2
- Molecular Weight
- 148.052429496 g/mol
- Structure
-
- IUPAC Name
- 2,3-dihydrobenzofuran-5-carbaldehyde
- InChI
- InChI=1S/C9H8O2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-2,5-6H,3-4H2
- InChI Key
- WEBVDBDZSOJGPB-UHFFFAOYSA-N
- SMILES
- O=Cc1ccc2c(c1)CCO2
- Source
- ZINC000000154065
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 | 1.813 |
| LogS | -2.606 | LogD | 1.441 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.042 | Pgp substrate | 0.143 |
| HIA | 0.961 | F20 % | 0.452 |
| F30 % | 0.366 | Caco-2 | -4.492 |
| MDCK | -4.538 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.973 | PPB | 54.866 |
| VD | 1.465 | Fu | 0.417 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.524 |
| CYP2A6 substrate | 0.675 | CYP2B6 substrate | 0.677 |
| CYP2C19 inhibitor | 0.627 | CYP2C19 substrate | 0.64 |
| CYP2C8 substrate | 0.592 | CYP2C9 inhibitor | 0.039 |
| CYP2C9 substrate | 0.404 | CYP2D6 inhibitor | 0.017 |
| CYP2D6 substrate | 0.567 | CYP2E1 substrate | 0.711 |
| CYP3A4 inhibitor | 0.005 | CYP3A4 substrate | 0.459 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.553 | CL | 10.915 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.057 | Hepatotoxicity | 0.804 |
| Mutagenicity | 0.013 | Rat Oral Acute Toxicity | 0.006 |
| FDAMDD | 0.184 | Skin Sensitization | 0.161 |
| Carcinogenicity | 0.836 | Eye Corrosion | 0.902 |
| Eye Irritation | 0.987 | Respiratory Toxicity | 0.777 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.695 | IGC50 | 3.144 |
| LC50FM | 3.911 | LC50DM | 4.561 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.153 | NR-AR-LBD | 0.251 |
| NR-AhR | 0.103 | NR-Aromatase | 0.043 |
| NR-ER | 0.532 | NR-ER-LBD | 0.396 |
| NR-PPAR-gamma | 0.298 | SR-ARE | 0.165 |
| SR-ATAD5 | 0.669 | SR-HSE | 0.134 |
| SR-MMP | 0.073 | SR-p53 | 0.487 |
Similar covalent drugs
No similar covalent drugs found for this compound.