Compound information
- Natural Products
- ZC3061544
- Molecular Formula
- C23H38O2
- Molecular Weight
- 346.287180456 g/mol
- Structure
-
- IUPAC Name
- 2-hexadecoxybenzaldehyde
- InChI
- InChI=1S/C23H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-25-23-19-16-15-18-22(23)21-24/h15-16,18-19,21H,2-14,17,20H2,1H3
- InChI Key
- YTWQTYKKFWMTBK-UHFFFAOYSA-N
- SMILES
- CCCCCCCCCCCCCCCCOc1ccccc1C=O
- Source
- ZINC000101014060
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 1 |
| Heteroatom Count | 2 | Rotatable Bond Count | 17 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 26.3 Å2 | LogP | 8.906 |
| LogS | -6.55 | LogD | 5.313 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.051 | Pgp substrate | 0.003 |
| HIA | 0.954 | F20 % | 0.008 |
| F30 % | 0.003 | Caco-2 | -4.444 |
| MDCK | -4.457 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.399 | PPB | 94.084 |
| VD | 0.933 | Fu | 2.555 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.083 | CYP1A2 substrate | 0.298 |
| CYP2A6 substrate | 0.294 | CYP2B6 substrate | 0.573 |
| CYP2C19 inhibitor | 0.692 | CYP2C19 substrate | 0.411 |
| CYP2C8 substrate | 0.49 | CYP2C9 inhibitor | 0.103 |
| CYP2C9 substrate | 0.014 | CYP2D6 inhibitor | 0.689 |
| CYP2D6 substrate | 0.148 | CYP2E1 substrate | 0.962 |
| CYP3A4 inhibitor | 0.119 | CYP3A4 substrate | 0.095 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.119 | CL | 5.746 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.936 | Hepatotoxicity | 0.985 |
| Mutagenicity | 0.01 | Rat Oral Acute Toxicity | 0.0 |
| FDAMDD | 0.035 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.043 | Eye Corrosion | 0.866 |
| Eye Irritation | 0.973 | Respiratory Toxicity | 0.703 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.003 | IGC50 | 6.509 |
| LC50FM | 3.827 | LC50DM | 6.261 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.239 | NR-AR-LBD | 0.187 |
| NR-AhR | 0.025 | NR-Aromatase | 0.119 |
| NR-ER | 0.379 | NR-ER-LBD | 0.389 |
| NR-PPAR-gamma | 0.8 | SR-ARE | 0.154 |
| SR-ATAD5 | 0.364 | SR-HSE | 0.675 |
| SR-MMP | 0.077 | SR-p53 | 0.468 |
Similar covalent drugs
No similar covalent drugs found for this compound.