Compound information
- Natural Products
- ZC3060253
- Molecular Formula
- C21H34O2
- Molecular Weight
- 318.255880328 g/mol
- Structure
-
- IUPAC Name
- 2-tetradecoxybenzaldehyde
- InChI
- InChI=1S/C21H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-23-21-17-14-13-16-20(21)19-22/h13-14,16-17,19H,2-12,15,18H2,1H3
- InChI Key
- ZEBFXYUKUUUHHI-UHFFFAOYSA-N
- SMILES
- CCCCCCCCCCCCCCOc1ccccc1C=O
- Source
- ZINC000100050416
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 1 |
| Heteroatom Count | 2 | Rotatable Bond Count | 15 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 26.3 Å2 | LogP | 7.967 |
| LogS | -6.332 | LogD | 5.037 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.05 | Pgp substrate | 0.003 |
| HIA | 0.96 | F20 % | 0.017 |
| F30 % | 0.007 | Caco-2 | -4.442 |
| MDCK | -4.466 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.581 | PPB | 93.18 |
| VD | 0.913 | Fu | 2.427 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.195 | CYP1A2 substrate | 0.327 |
| CYP2A6 substrate | 0.341 | CYP2B6 substrate | 0.617 |
| CYP2C19 inhibitor | 0.762 | CYP2C19 substrate | 0.452 |
| CYP2C8 substrate | 0.503 | CYP2C9 inhibitor | 0.213 |
| CYP2C9 substrate | 0.015 | CYP2D6 inhibitor | 0.631 |
| CYP2D6 substrate | 0.169 | CYP2E1 substrate | 0.97 |
| CYP3A4 inhibitor | 0.19 | CYP3A4 substrate | 0.131 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.182 | CL | 5.836 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.939 | Hepatotoxicity | 0.987 |
| Mutagenicity | 0.01 | Rat Oral Acute Toxicity | 0.0 |
| FDAMDD | 0.039 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.073 | Eye Corrosion | 0.907 |
| Eye Irritation | 0.97 | Respiratory Toxicity | 0.708 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.26 | IGC50 | 6.071 |
| LC50FM | 4.385 | LC50DM | 6.166 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.235 | NR-AR-LBD | 0.185 |
| NR-AhR | 0.033 | NR-Aromatase | 0.13 |
| NR-ER | 0.374 | NR-ER-LBD | 0.379 |
| NR-PPAR-gamma | 0.784 | SR-ARE | 0.17 |
| SR-ATAD5 | 0.399 | SR-HSE | 0.618 |
| SR-MMP | 0.146 | SR-p53 | 0.488 |
Similar covalent drugs
No similar covalent drugs found for this compound.