Compound information
- Natural Products
- ZC758864
- Molecular Formula
- C12H14O3
- Molecular Weight
- 206.094294308 g/mol
- Structure
-
- IUPAC Name
- 3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carbaldehyde
- InChI
- InChI=1S/C12H14O3/c1-12(2)7-14-10-4-3-9(6-13)5-11(10)15-8-12/h3-6H,7-8H2,1-2H3
- InChI Key
- ISZYZCAEQAXLBG-UHFFFAOYSA-N
- SMILES
- CC1(C)COc2ccc(C=O)cc2OC1
- Source
- ZINC000076640306
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | 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 | 2.501 |
| LogS | -3.256 | LogD | 2.595 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.033 | Pgp substrate | 0.008 |
| HIA | 0.961 | F20 % | 0.993 |
| F30 % | 0.968 | Caco-2 | -4.417 |
| MDCK | -4.502 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.712 | PPB | 64.561 |
| VD | 2.23 | Fu | 0.497 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.716 | CYP1A2 substrate | 0.701 |
| CYP2A6 substrate | 0.75 | CYP2B6 substrate | 0.691 |
| CYP2C19 inhibitor | 0.848 | CYP2C19 substrate | 0.787 |
| CYP2C8 substrate | 0.716 | CYP2C9 inhibitor | 0.033 |
| CYP2C9 substrate | 0.635 | CYP2D6 inhibitor | 0.033 |
| CYP2D6 substrate | 0.989 | CYP2E1 substrate | 0.571 |
| CYP3A4 inhibitor | 0.047 | CYP3A4 substrate | 0.375 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.428 | CL | 7.274 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.142 | Hepatotoxicity | 0.055 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.002 |
| FDAMDD | 0.089 | Skin Sensitization | 0.571 |
| Carcinogenicity | 0.416 | Eye Corrosion | 0.053 |
| Eye Irritation | 0.947 | Respiratory Toxicity | 0.864 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.1 | IGC50 | 3.347 |
| LC50FM | 4.252 | LC50DM | 4.261 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.264 | NR-AR-LBD | 0.191 |
| NR-AhR | 0.021 | NR-Aromatase | 0.084 |
| NR-ER | 0.294 | NR-ER-LBD | 0.41 |
| NR-PPAR-gamma | 0.263 | SR-ARE | 0.243 |
| SR-ATAD5 | 0.566 | SR-HSE | 0.071 |
| SR-MMP | 0.41 | SR-p53 | 0.113 |
Similar covalent drugs
No similar covalent drugs found for this compound.