Compound information
- Natural Products
- ZC1326141
- Molecular Formula
- C13H18O2
- Molecular Weight
- 206.130679816 g/mol
- Structure
-
- IUPAC Name
- 2-hexoxybenzaldehyde
- InChI
- InChI=1S/C13H18O2/c1-2-3-4-7-10-15-13-9-6-5-8-12(13)11-14/h5-6,8-9,11H,2-4,7,10H2,1H3
- InChI Key
- IFOIDROUJIGQAV-UHFFFAOYSA-N
- SMILES
- CCCCCCOc1ccccc1C=O
- Source
- ZINC000001691377
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 1 |
| Heteroatom Count | 2 | Rotatable Bond Count | 7 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 26.3 Å2 | LogP | 4.284 |
| LogS | -3.891 | LogD | 3.553 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.048 | Pgp substrate | 0.003 |
| HIA | 0.963 | F20 % | 0.277 |
| F30 % | 0.205 | Caco-2 | -4.435 |
| MDCK | -4.479 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.918 | PPB | 74.829 |
| VD | 1.089 | Fu | 1.183 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.993 | CYP1A2 substrate | 0.463 |
| CYP2A6 substrate | 0.8 | CYP2B6 substrate | 0.732 |
| CYP2C19 inhibitor | 0.799 | CYP2C19 substrate | 0.683 |
| CYP2C8 substrate | 0.547 | CYP2C9 inhibitor | 0.853 |
| CYP2C9 substrate | 0.17 | CYP2D6 inhibitor | 0.048 |
| CYP2D6 substrate | 0.637 | CYP2E1 substrate | 0.978 |
| CYP3A4 inhibitor | 0.091 | CYP3A4 substrate | 0.689 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.584 | CL | 8.248 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.724 | Hepatotoxicity | 0.942 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.001 |
| FDAMDD | 0.063 | Skin Sensitization | 0.566 |
| Carcinogenicity | 0.34 | Eye Corrosion | 0.973 |
| Eye Irritation | 0.979 | Respiratory Toxicity | 0.685 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.62 | IGC50 | 4.237 |
| LC50FM | 5.372 | LC50DM | 4.975 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.195 | NR-AR-LBD | 0.208 |
| NR-AhR | 0.049 | NR-Aromatase | 0.06 |
| NR-ER | 0.409 | NR-ER-LBD | 0.365 |
| NR-PPAR-gamma | 0.595 | SR-ARE | 0.11 |
| SR-ATAD5 | 0.586 | SR-HSE | 0.214 |
| SR-MMP | 0.563 | SR-p53 | 0.478 |
Similar covalent drugs
No similar covalent drugs found for this compound.