Compound information
- Natural Products
- ZC1208494
- Molecular Formula
- C16H14O4
- Molecular Weight
- 270.089208928 g/mol
- Structure
-
- IUPAC Name
- 3-[2-(3-formylphenoxy)ethoxy]benzaldehyde
- InChI
- InChI=1S/C16H14O4/c17-11-13-3-1-5-15(9-13)19-7-8-20-16-6-2-4-14(10-16)12-18/h1-6,9-12H,7-8H2
- InChI Key
- IIPQDPNSGMGJJP-UHFFFAOYSA-N
- SMILES
- O=Cc1cccc(OCCOc2cccc(C=O)c2)c1
- Source
- ZINC000001952778
Warheads
- Aldehydic carbonyl
-
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 7 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 52.6 Å2 | LogP | 2.972 |
| LogS | -4.291 | LogD | 2.735 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.063 | Pgp substrate | 0.021 |
| HIA | 0.96 | F20 % | 0.828 |
| F30 % | 0.385 | Caco-2 | -4.731 |
| MDCK | -4.628 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.292 | PPB | 79.662 |
| VD | 1.101 | Fu | 1.68 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.972 | CYP1A2 substrate | 0.754 |
| CYP2A6 substrate | 0.395 | CYP2B6 substrate | 0.671 |
| CYP2C19 inhibitor | 0.974 | CYP2C19 substrate | 0.822 |
| CYP2C8 substrate | 0.618 | CYP2C9 inhibitor | 0.641 |
| CYP2C9 substrate | 0.198 | CYP2D6 inhibitor | 0.827 |
| CYP2D6 substrate | 0.91 | CYP2E1 substrate | 0.937 |
| CYP3A4 inhibitor | 0.642 | CYP3A4 substrate | 0.91 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.754 | CL | 10.655 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.266 | Hepatotoxicity | 0.807 |
| Mutagenicity | 0.034 | Rat Oral Acute Toxicity | 0.0 |
| FDAMDD | 0.412 | Skin Sensitization | 0.939 |
| Carcinogenicity | 0.368 | Eye Corrosion | 0.006 |
| Eye Irritation | 0.976 | Respiratory Toxicity | 0.411 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.63 | IGC50 | 3.761 |
| LC50FM | 5.051 | LC50DM | 5.094 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.19 | NR-AR-LBD | 0.266 |
| NR-AhR | 0.022 | NR-Aromatase | 0.043 |
| NR-ER | 0.788 | NR-ER-LBD | 0.411 |
| NR-PPAR-gamma | 0.458 | SR-ARE | 0.566 |
| SR-ATAD5 | 0.785 | SR-HSE | 0.248 |
| SR-MMP | 0.729 | SR-p53 | 0.499 |
Similar covalent drugs
No similar covalent drugs found for this compound.