Compound information
- Natural Products
- ZC1068475
- Molecular Formula
- C15H10O
- Molecular Weight
- 206.07316494 g/mol
- Structure
-
- IUPAC Name
- 4-(2-phenylethynyl)benzaldehyde
- InChI
- InChI=1S/C15H10O/c16-12-15-10-8-14(9-11-15)7-6-13-4-2-1-3-5-13/h1-5,8-12H
- InChI Key
- SYCFYQFCFHKYPI-UHFFFAOYSA-N
- SMILES
- O=Cc1ccc(C#Cc2ccccc2)cc1
- Source
- ZINC000002159115
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 2 |
| Heteroatom Count | 1 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 17.07 Å2 | LogP | 4.129 |
| LogS | -4.751 | LogD | 3.418 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.04 | Pgp substrate | 0.002 |
| HIA | 0.96 | F20 % | 0.987 |
| F30 % | 0.92 | Caco-2 | -4.716 |
| MDCK | -4.771 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.063 | PPB | 80.592 |
| VD | 1.039 | Fu | 1.618 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.997 | CYP1A2 substrate | 0.709 |
| CYP2A6 substrate | 0.785 | CYP2B6 substrate | 0.728 |
| CYP2C19 inhibitor | 0.598 | CYP2C19 substrate | 0.792 |
| CYP2C8 substrate | 0.675 | CYP2C9 inhibitor | 0.85 |
| CYP2C9 substrate | 0.021 | CYP2D6 inhibitor | 0.008 |
| CYP2D6 substrate | 0.45 | CYP2E1 substrate | 0.962 |
| CYP3A4 inhibitor | 0.028 | CYP3A4 substrate | 0.842 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.544 | CL | 10.238 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.022 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.171 | Rat Oral Acute Toxicity | 0.001 |
| FDAMDD | 0.69 | Skin Sensitization | 0.996 |
| Carcinogenicity | 0.524 | Eye Corrosion | 0.999 |
| Eye Irritation | 0.99 | Respiratory Toxicity | 0.916 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.78 | IGC50 | 4.28 |
| LC50FM | 5.346 | LC50DM | 5.594 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.23 | NR-AR-LBD | 0.184 |
| NR-AhR | 0.006 | NR-Aromatase | 0.431 |
| NR-ER | 0.702 | NR-ER-LBD | 0.448 |
| NR-PPAR-gamma | 0.464 | SR-ARE | 0.861 |
| SR-ATAD5 | 0.672 | SR-HSE | 0.092 |
| SR-MMP | 0.037 | SR-p53 | 0.227 |
Similar covalent drugs
No similar covalent drugs found for this compound.