Compound information
- Natural Products
- NACP108986
- Molecular Formula
- C12H14O3
- Molecular Weight
- 206.094294308 g/mol
- Structure
-
- IUPAC Name
- 3-hydroxy-4-(3-methylbut-2-enoxy)benzaldehyde
- InChI
- InChI=1S/C12H14O3/c1-9(2)5-6-15-12-4-3-10(8-13)7-11(12)14/h3-5,7-8,14H,6H2,1-2H3
- InChI Key
- QGSPRMBQCFLZLV-UHFFFAOYSA-N
- SMILES
- O=CC1=CC=C(OCC=C(C)C)C(O)=C1
- CAS
- SuperClass
- Organic oxygen compounds
- Class
- Organooxygen compounds
- SubClass
- Carbonyl compounds
- Source
- CNP0420115
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 46.53 Å2 | LogP | 3.029 |
| LogS | -2.9 | LogD | 2.725 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.467 | Pgp substrate | 0.006 |
| HIA | 0.959 | F20 % | 0.984 |
| F30 % | 0.564 | Caco-2 | -4.608 |
| MDCK | -4.608 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.894 | PPB | 89.751 |
| VD | 1.419 | Fu | 0.75 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.466 |
| CYP2A6 substrate | 0.682 | CYP2B6 substrate | 0.569 |
| CYP2C19 inhibitor | 0.316 | CYP2C19 substrate | 0.603 |
| CYP2C8 substrate | 0.654 | CYP2C9 inhibitor | 0.37 |
| CYP2C9 substrate | 0.124 | CYP2D6 inhibitor | 0.002 |
| CYP2D6 substrate | 0.559 | CYP2E1 substrate | 0.589 |
| CYP3A4 inhibitor | 0.014 | CYP3A4 substrate | 0.094 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.953 | CL | 17.478 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.379 | Hepatotoxicity | 0.921 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.002 |
| FDAMDD | 0.155 | Skin Sensitization | 0.398 |
| Carcinogenicity | 0.252 | Eye Corrosion | 0.964 |
| Eye Irritation | 0.981 | Respiratory Toxicity | 0.961 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.758 | IGC50 | 3.437 |
| LC50FM | 4.652 | LC50DM | 5.607 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.193 | NR-AR-LBD | 0.242 |
| NR-AhR | 0.117 | NR-Aromatase | 0.043 |
| NR-ER | 0.436 | NR-ER-LBD | 0.581 |
| NR-PPAR-gamma | 0.56 | SR-ARE | 0.717 |
| SR-ATAD5 | 0.518 | SR-HSE | 0.452 |
| SR-MMP | 0.619 | SR-p53 | 0.536 |
Similar covalent drugs
No similar covalent drugs found for this compound.