Compound information
- Natural Products
- ZC3038230
- Molecular Formula
- C19H30O2
- Molecular Weight
- 290.2245802 g/mol
- Structure
-
- IUPAC Name
- 2-dodecoxybenzaldehyde
- InChI
- InChI=1S/C19H30O2/c1-2-3-4-5-6-7-8-9-10-13-16-21-19-15-12-11-14-18(19)17-20/h11-12,14-15,17H,2-10,13,16H2,1H3
- InChI Key
- FKZSPBKGUNSVCV-UHFFFAOYSA-N
- SMILES
- CCCCCCCCCCCCOc1ccccc1C=O
- Source
- ZINC000100311456
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 1 |
| Heteroatom Count | 2 | Rotatable Bond Count | 13 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 26.3 Å2 | LogP | 7.054 |
| LogS | -5.941 | LogD | 4.755 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.049 | Pgp substrate | 0.003 |
| HIA | 0.965 | F20 % | 0.038 |
| F30 % | 0.016 | Caco-2 | -4.44 |
| MDCK | -4.472 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.751 | PPB | 92.22 |
| VD | 0.92 | Fu | 2.308 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.452 | CYP1A2 substrate | 0.362 |
| CYP2A6 substrate | 0.436 | CYP2B6 substrate | 0.657 |
| CYP2C19 inhibitor | 0.809 | CYP2C19 substrate | 0.517 |
| CYP2C8 substrate | 0.514 | CYP2C9 inhibitor | 0.397 |
| CYP2C9 substrate | 0.017 | CYP2D6 inhibitor | 0.512 |
| CYP2D6 substrate | 0.217 | CYP2E1 substrate | 0.977 |
| CYP3A4 inhibitor | 0.267 | CYP3A4 substrate | 0.192 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.272 | CL | 6.066 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.928 | Hepatotoxicity | 0.987 |
| Mutagenicity | 0.009 | Rat Oral Acute Toxicity | 0.0 |
| FDAMDD | 0.043 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.128 | Eye Corrosion | 0.94 |
| Eye Irritation | 0.97 | Respiratory Toxicity | 0.721 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.489 | IGC50 | 5.661 |
| LC50FM | 4.947 | LC50DM | 5.987 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.225 | NR-AR-LBD | 0.189 |
| NR-AhR | 0.042 | NR-Aromatase | 0.121 |
| NR-ER | 0.379 | NR-ER-LBD | 0.372 |
| NR-PPAR-gamma | 0.759 | SR-ARE | 0.175 |
| SR-ATAD5 | 0.439 | SR-HSE | 0.555 |
| SR-MMP | 0.26 | SR-p53 | 0.509 |
Similar covalent drugs
No similar covalent drugs found for this compound.