Compound information
- Natural Products
- ZC728074
- Molecular Formula
- C11H12O3
- Molecular Weight
- 192.078644244 g/mol
- Structure
-
- IUPAC Name
- 2,3,4,5-tetrahydro-1,6-benzodioxocine-8-carbaldehyde
- InChI
- InChI=1S/C11H12O3/c12-8-9-3-4-10-11(7-9)14-6-2-1-5-13-10/h3-4,7-8H,1-2,5-6H2
- InChI Key
- CTAFCKTVMVPWDS-UHFFFAOYSA-N
- SMILES
- O=Cc1ccc2c(c1)OCCCCO2
- Source
- ZINC000196411596
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | 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 | 2.033 |
| LogS | -3.039 | LogD | 2.204 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.046 | Pgp substrate | 0.027 |
| HIA | 0.961 | F20 % | 0.252 |
| F30 % | 0.061 | Caco-2 | -4.41 |
| MDCK | -4.544 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.971 | PPB | 58.574 |
| VD | 1.568 | Fu | 0.599 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.997 | CYP1A2 substrate | 0.488 |
| CYP2A6 substrate | 0.732 | CYP2B6 substrate | 0.735 |
| CYP2C19 inhibitor | 0.728 | CYP2C19 substrate | 0.641 |
| CYP2C8 substrate | 0.546 | CYP2C9 inhibitor | 0.326 |
| CYP2C9 substrate | 0.151 | CYP2D6 inhibitor | 0.047 |
| CYP2D6 substrate | 0.859 | CYP2E1 substrate | 0.947 |
| CYP3A4 inhibitor | 0.012 | CYP3A4 substrate | 0.752 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.549 | CL | 9.301 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.22 | Hepatotoxicity | 0.807 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.003 |
| FDAMDD | 0.052 | Skin Sensitization | 0.435 |
| Carcinogenicity | 0.251 | Eye Corrosion | 0.029 |
| Eye Irritation | 0.958 | Respiratory Toxicity | 0.369 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.06 | IGC50 | 3.299 |
| LC50FM | 4.27 | LC50DM | 3.863 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.313 | NR-AR-LBD | 0.192 |
| NR-AhR | 0.119 | NR-Aromatase | 0.106 |
| NR-ER | 0.363 | NR-ER-LBD | 0.338 |
| NR-PPAR-gamma | 0.311 | SR-ARE | 0.475 |
| SR-ATAD5 | 0.638 | SR-HSE | 0.103 |
| SR-MMP | 0.346 | SR-p53 | 0.302 |
Similar covalent drugs
No similar covalent drugs found for this compound.