Compound information
- Natural Products
- ZC183808
- Molecular Formula
- C10H10O3
- Molecular Weight
- 178.06299418 g/mol
- Structure
-
- IUPAC Name
- 3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde
- InChI
- InChI=1S/C10H10O3/c11-7-8-2-3-9-10(6-8)13-5-1-4-12-9/h2-3,6-7H,1,4-5H2
- InChI Key
- LCSVYSVGXQQHSI-UHFFFAOYSA-N
- SMILES
- O=Cc1ccc2c(c1)OCCCO2
- Source
- ZINC000004277272
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 2 |
| Heteroatom Count | 3 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 35.53 Å2 | LogP | 1.431 |
| LogS | -2.65 | LogD | 1.639 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.034 | Pgp substrate | 0.275 |
| HIA | 0.961 | F20 % | 0.785 |
| F30 % | 0.101 | Caco-2 | -4.407 |
| MDCK | -4.564 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.965 | PPB | 48.917 |
| VD | 1.447 | Fu | 0.61 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.997 | CYP1A2 substrate | 0.521 |
| CYP2A6 substrate | 0.689 | CYP2B6 substrate | 0.74 |
| CYP2C19 inhibitor | 0.728 | CYP2C19 substrate | 0.674 |
| CYP2C8 substrate | 0.553 | CYP2C9 inhibitor | 0.088 |
| CYP2C9 substrate | 0.799 | CYP2D6 inhibitor | 0.022 |
| CYP2D6 substrate | 0.93 | CYP2E1 substrate | 0.912 |
| CYP3A4 inhibitor | 0.01 | CYP3A4 substrate | 0.892 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.584 | CL | 9.714 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.081 | Hepatotoxicity | 0.91 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.004 |
| FDAMDD | 0.054 | Skin Sensitization | 0.255 |
| Carcinogenicity | 0.419 | Eye Corrosion | 0.115 |
| Eye Irritation | 0.97 | Respiratory Toxicity | 0.35 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.827 | IGC50 | 2.966 |
| LC50FM | 3.864 | LC50DM | 3.447 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.253 | NR-AR-LBD | 0.193 |
| NR-AhR | 0.114 | NR-Aromatase | 0.078 |
| NR-ER | 0.36 | NR-ER-LBD | 0.337 |
| NR-PPAR-gamma | 0.253 | SR-ARE | 0.393 |
| SR-ATAD5 | 0.628 | SR-HSE | 0.089 |
| SR-MMP | 0.201 | SR-p53 | 0.222 |
Similar covalent drugs
No similar covalent drugs found for this compound.