Compound information
- Natural Products
- ZC3306626
- Molecular Formula
- C31H54O3
- Molecular Weight
- 474.407295588 g/mol
- Structure
-
- IUPAC Name
- 2,6-didodecoxybenzaldehyde
- InChI
- InChI=1S/C31H54O3/c1-3-5-7-9-11-13-15-17-19-21-26-33-30-24-23-25-31(29(30)28-32)34-27-22-20-18-16-14-12-10-8-6-4-2/h23-25,28H,3-22,26-27H2,1-2H3
- InChI Key
- QPAKGKFSBBAHMS-UHFFFAOYSA-N
- SMILES
- CCCCCCCCCCCCOc1cccc(OCCCCCCCCCCCC)c1C=O
- Source
- ZINC000100008265
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 34 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 25 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 35.53 Å2 | LogP | 12.041 |
| LogS | -7.014 | LogD | 6.502 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.099 | Pgp substrate | 0.009 |
| HIA | 0.907 | F20 % | 0.0 |
| F30 % | 0.0 | Caco-2 | -4.551 |
| MDCK | -4.454 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.012 | PPB | 97.93 |
| VD | 0.929 | Fu | 2.84 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.008 | CYP1A2 substrate | 0.256 |
| CYP2A6 substrate | 0.239 | CYP2B6 substrate | 0.321 |
| CYP2C19 inhibitor | 0.51 | CYP2C19 substrate | 0.269 |
| CYP2C8 substrate | 0.346 | CYP2C9 inhibitor | 0.004 |
| CYP2C9 substrate | 0.019 | CYP2D6 inhibitor | 0.364 |
| CYP2D6 substrate | 0.103 | CYP2E1 substrate | 0.584 |
| CYP3A4 inhibitor | 0.047 | CYP3A4 substrate | 0.036 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.016 | CL | 5.5 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.944 | Hepatotoxicity | 0.988 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.0 |
| FDAMDD | 0.035 | Skin Sensitization | 1.0 |
| Carcinogenicity | 0.006 | Eye Corrosion | 0.13 |
| Eye Irritation | 0.969 | Respiratory Toxicity | 0.637 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.424 | IGC50 | 8.004 |
| LC50FM | 1.155 | LC50DM | 6.473 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.212 | NR-AR-LBD | 0.201 |
| NR-AhR | 0.015 | NR-Aromatase | 0.091 |
| NR-ER | 0.378 | NR-ER-LBD | 0.435 |
| NR-PPAR-gamma | 0.838 | SR-ARE | 0.152 |
| SR-ATAD5 | 0.286 | SR-HSE | 0.809 |
| SR-MMP | 0.008 | SR-p53 | 0.456 |
Similar covalent drugs
No similar covalent drugs found for this compound.