Compound information
- Natural Products
- NACP78745
- Molecular Formula
- C17H14O4
- Molecular Weight
- 282.089208928 g/mol
- Structure
-
- IUPAC Name
- 2-(1,3-benzodioxol-5-yl)-3-methyl-2,3-dihydrobenzofuran-5-carbaldehyde
- InChI
- InChI=1S/C17H14O4/c1-10-13-6-11(8-18)2-4-14(13)21-17(10)12-3-5-15-16(7-12)20-9-19-15/h2-8,10,17H,9H2,1H3
- InChI Key
- MAGCACFBLZMDIQ-UHFFFAOYSA-N
- SMILES
- O=CC1=CC=C2OC(C3=CC=C4OCOC4=C3)C(C2=C1)C
- CAS
- SuperClass
- Phenylpropanoids and polyketides
- Class
- 2-arylbenzofuran flavonoids
- SubClass
- NaN
- Source
- CNP0118654
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 4 |
| Heteroatom Count | 4 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 44.76 Å2 | LogP | 3.193 |
| LogS | -4.42 | LogD | 3.469 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.997 | Pgp substrate | 0.002 |
| HIA | 0.959 | F20 % | 0.925 |
| F30 % | 0.939 | Caco-2 | -4.751 |
| MDCK | -4.694 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.123 | PPB | 68.633 |
| VD | 1.941 | Fu | 1.613 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.972 | CYP1A2 substrate | 0.688 |
| CYP2A6 substrate | 0.801 | CYP2B6 substrate | 0.699 |
| CYP2C19 inhibitor | 0.973 | CYP2C19 substrate | 0.837 |
| CYP2C8 substrate | 0.783 | CYP2C9 inhibitor | 0.953 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.852 |
| CYP2D6 substrate | 0.83 | CYP2E1 substrate | 0.928 |
| CYP3A4 inhibitor | 0.901 | CYP3A4 substrate | 0.995 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.549 | CL | 14.437 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.081 | Hepatotoxicity | 0.416 |
| Mutagenicity | 0.504 | Rat Oral Acute Toxicity | 0.044 |
| FDAMDD | 0.901 | Skin Sensitization | 0.051 |
| Carcinogenicity | 0.714 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.119 | Respiratory Toxicity | 0.938 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.183 | IGC50 | 4.13 |
| LC50FM | 5.727 | LC50DM | 7.524 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.531 | NR-AR-LBD | 0.318 |
| NR-AhR | 0.821 | NR-Aromatase | 0.674 |
| NR-ER | 0.559 | NR-ER-LBD | 0.537 |
| NR-PPAR-gamma | 0.487 | SR-ARE | 0.551 |
| SR-ATAD5 | 0.76 | SR-HSE | 0.435 |
| SR-MMP | 0.865 | SR-p53 | 0.779 |
Similar covalent drugs
No similar covalent drugs found for this compound.