Compound information
- Natural Products
- ZC1073054
- Molecular Formula
- C13H16O3
- Molecular Weight
- 220.109944372 g/mol
- Structure
-
- IUPAC Name
- 3-methoxy-4-(3-methylbut-2-enoxy)benzaldehyde
- InChI
- InChI=1S/C13H16O3/c1-10(2)6-7-16-12-5-4-11(9-14)8-13(12)15-3/h4-6,8-9H,7H2,1-3H3
- InChI Key
- GELQTZLDJBOCEO-UHFFFAOYSA-N
- SMILES
- COc1cc(C=O)ccc1OCC=C(C)C
- Source
- ZINC000019094398
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 35.53 Å2 | LogP | 3.157 |
| LogS | -3.164 | LogD | 2.768 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.75 | Pgp substrate | 0.048 |
| HIA | 0.965 | F20 % | 0.984 |
| F30 % | 0.817 | Caco-2 | -4.44 |
| MDCK | -4.591 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.947 | PPB | 83.654 |
| VD | 1.336 | Fu | 0.64 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.536 |
| CYP2A6 substrate | 0.695 | CYP2B6 substrate | 0.636 |
| CYP2C19 inhibitor | 0.566 | CYP2C19 substrate | 0.721 |
| CYP2C8 substrate | 0.655 | CYP2C9 inhibitor | 0.143 |
| CYP2C9 substrate | 0.682 | CYP2D6 inhibitor | 0.002 |
| CYP2D6 substrate | 0.8 | CYP2E1 substrate | 0.847 |
| CYP3A4 inhibitor | 0.022 | CYP3A4 substrate | 0.409 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.866 | CL | 11.416 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.722 | Hepatotoxicity | 0.594 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.003 |
| FDAMDD | 0.079 | Skin Sensitization | 0.995 |
| Carcinogenicity | 0.225 | Eye Corrosion | 0.664 |
| Eye Irritation | 0.958 | Respiratory Toxicity | 0.923 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.722 | IGC50 | 3.333 |
| LC50FM | 4.626 | LC50DM | 5.298 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.184 | NR-AR-LBD | 0.223 |
| NR-AhR | 0.017 | NR-Aromatase | 0.081 |
| NR-ER | 0.218 | NR-ER-LBD | 0.343 |
| NR-PPAR-gamma | 0.185 | SR-ARE | 0.12 |
| SR-ATAD5 | 0.457 | SR-HSE | 0.086 |
| SR-MMP | 0.348 | SR-p53 | 0.113 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.