Compound information
- Natural Products
- ZC1692660
- Molecular Formula
- C16H14O3
- Molecular Weight
- 254.094294308 g/mol
- Structure
-
- IUPAC Name
- 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)benzaldehyde
- InChI
- InChI=1S/C16H14O3/c17-11-12-2-4-13(5-3-12)14-6-7-15-16(10-14)19-9-1-8-18-15/h2-7,10-11H,1,8-9H2
- InChI Key
- CQXJQHDUKKRJTI-UHFFFAOYSA-N
- SMILES
- O=Cc1ccc(-c2ccc3c(c2)OCCCO3)cc1
- Source
- ZINC000012336417
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 3 |
| Heteroatom Count | 3 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 35.53 Å2 | LogP | 3.371 |
| LogS | -4.717 | LogD | 3.273 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.022 | Pgp substrate | 0.975 |
| HIA | 0.96 | F20 % | 0.822 |
| F30 % | 0.138 | Caco-2 | -4.4 |
| MDCK | -4.669 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.151 | PPB | 80.413 |
| VD | 1.841 | Fu | 0.994 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.617 |
| CYP2A6 substrate | 0.584 | CYP2B6 substrate | 0.731 |
| CYP2C19 inhibitor | 0.89 | CYP2C19 substrate | 0.703 |
| CYP2C8 substrate | 0.661 | CYP2C9 inhibitor | 0.802 |
| CYP2C9 substrate | 0.998 | CYP2D6 inhibitor | 0.025 |
| CYP2D6 substrate | 0.978 | CYP2E1 substrate | 0.874 |
| CYP3A4 inhibitor | 0.068 | CYP3A4 substrate | 0.989 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.205 | CL | 10.126 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.286 | Hepatotoxicity | 0.788 |
| Mutagenicity | 0.029 | Rat Oral Acute Toxicity | 0.004 |
| FDAMDD | 0.077 | Skin Sensitization | 0.102 |
| Carcinogenicity | 0.806 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.76 | Respiratory Toxicity | 0.066 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.319 | IGC50 | 4.195 |
| LC50FM | 5.209 | LC50DM | 5.073 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.764 | NR-AR-LBD | 0.325 |
| NR-AhR | 0.409 | NR-Aromatase | 0.175 |
| NR-ER | 0.864 | NR-ER-LBD | 0.694 |
| NR-PPAR-gamma | 0.75 | SR-ARE | 0.714 |
| SR-ATAD5 | 0.802 | SR-HSE | 0.199 |
| SR-MMP | 0.761 | SR-p53 | 0.704 |
Similar covalent drugs
No similar covalent drugs found for this compound.