Compound information
- Natural Products
- ZC1068429
- Molecular Formula
- C15H10O
- Molecular Weight
- 206.07316494 g/mol
- Structure
-
- IUPAC Name
- 3-(2-phenylethynyl)benzaldehyde
- InChI
- InChI=1S/C15H10O/c16-12-15-8-4-7-14(11-15)10-9-13-5-2-1-3-6-13/h1-8,11-12H
- InChI Key
- RRMQKWJANJYKFC-UHFFFAOYSA-N
- SMILES
- O=Cc1cccc(C#Cc2ccccc2)c1
- Source
- ZINC000002584211
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 | 4.105 |
| LogS | -4.822 | LogD | 3.455 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.064 | Pgp substrate | 0.002 |
| HIA | 0.96 | F20 % | 0.992 |
| F30 % | 0.944 | Caco-2 | -4.655 |
| MDCK | -4.749 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.097 | PPB | 79.659 |
| VD | 1.087 | Fu | 1.543 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.783 |
| CYP2A6 substrate | 0.746 | CYP2B6 substrate | 0.767 |
| CYP2C19 inhibitor | 0.823 | CYP2C19 substrate | 0.821 |
| CYP2C8 substrate | 0.687 | CYP2C9 inhibitor | 0.505 |
| CYP2C9 substrate | 0.018 | CYP2D6 inhibitor | 0.206 |
| CYP2D6 substrate | 0.407 | CYP2E1 substrate | 0.988 |
| CYP3A4 inhibitor | 0.084 | CYP3A4 substrate | 0.576 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.655 | CL | 10.075 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.019 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.073 | Rat Oral Acute Toxicity | 0.0 |
| FDAMDD | 0.723 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.189 | Eye Corrosion | 0.999 |
| Eye Irritation | 0.99 | Respiratory Toxicity | 0.919 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.621 | IGC50 | 4.164 |
| LC50FM | 5.065 | LC50DM | 5.773 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.262 | NR-AR-LBD | 0.181 |
| NR-AhR | 0.006 | NR-Aromatase | 0.332 |
| NR-ER | 0.654 | NR-ER-LBD | 0.418 |
| NR-PPAR-gamma | 0.458 | SR-ARE | 0.87 |
| SR-ATAD5 | 0.644 | SR-HSE | 0.089 |
| SR-MMP | 0.041 | SR-p53 | 0.141 |
Similar covalent drugs
No similar covalent drugs found for this compound.