Compound information
- Natural Products
- ZC1063738
- Molecular Formula
- C11H14O2
- Molecular Weight
- 178.099379688 g/mol
- Structure
-
- IUPAC Name
- 2-butoxybenzaldehyde
- InChI
- InChI=1S/C11H14O2/c1-2-3-8-13-11-7-5-4-6-10(11)9-12/h4-7,9H,2-3,8H2,1H3
- InChI Key
- FSMCOBJDZVRWIZ-UHFFFAOYSA-N
- SMILES
- CCCCOc1ccccc1C=O
- Source
- ZINC000001695444
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 2 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 26.3 Å2 | LogP | 3.193 |
| LogS | -3.205 | LogD | 2.769 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.04 | Pgp substrate | 0.004 |
| HIA | 0.962 | F20 % | 0.905 |
| F30 % | 0.475 | Caco-2 | -4.385 |
| MDCK | -4.492 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.836 | PPB | 74.325 |
| VD | 1.121 | Fu | 0.911 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.457 |
| CYP2A6 substrate | 0.854 | CYP2B6 substrate | 0.733 |
| CYP2C19 inhibitor | 0.691 | CYP2C19 substrate | 0.693 |
| CYP2C8 substrate | 0.554 | CYP2C9 inhibitor | 0.746 |
| CYP2C9 substrate | 0.476 | CYP2D6 inhibitor | 0.016 |
| CYP2D6 substrate | 0.689 | CYP2E1 substrate | 0.966 |
| CYP3A4 inhibitor | 0.016 | CYP3A4 substrate | 0.86 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.642 | CL | 9.237 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.433 | Hepatotoxicity | 0.87 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.001 |
| FDAMDD | 0.061 | Skin Sensitization | 0.111 |
| Carcinogenicity | 0.528 | Eye Corrosion | 0.982 |
| Eye Irritation | 0.983 | Respiratory Toxicity | 0.731 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.076 | IGC50 | 3.653 |
| LC50FM | 4.805 | LC50DM | 4.431 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.146 | NR-AR-LBD | 0.221 |
| NR-AhR | 0.044 | NR-Aromatase | 0.039 |
| NR-ER | 0.409 | NR-ER-LBD | 0.382 |
| NR-PPAR-gamma | 0.491 | SR-ARE | 0.049 |
| SR-ATAD5 | 0.606 | SR-HSE | 0.144 |
| SR-MMP | 0.343 | SR-p53 | 0.376 |
Similar covalent drugs
No similar covalent drugs found for this compound.