Compound information
- Natural Products
- ZC167809
- Molecular Formula
- C9H6O
- Molecular Weight
- 130.041864812 g/mol
- Structure
-
- IUPAC Name
- 3-ethynylbenzaldehyde
- InChI
- InChI=1S/C9H6O/c1-2-8-4-3-5-9(6-8)7-10/h1,3-7H
- InChI Key
- IGIUWNVGCVCNPV-UHFFFAOYSA-N
- SMILES
- C#Cc1cccc(C=O)c1
- Source
- ZINC000006667080
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 10 | Ring Count | 1 |
| 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 | 1.814 |
| LogS | -2.348 | LogD | 1.708 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.068 | Pgp substrate | 0.001 |
| HIA | 0.962 | F20 % | 0.993 |
| F30 % | 0.966 | Caco-2 | -4.422 |
| MDCK | -4.663 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.851 | PPB | 49.446 |
| VD | 0.699 | Fu | 0.507 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.897 | CYP1A2 substrate | 0.687 |
| CYP2A6 substrate | 0.844 | CYP2B6 substrate | 0.774 |
| CYP2C19 inhibitor | 0.432 | CYP2C19 substrate | 0.604 |
| CYP2C8 substrate | 0.579 | CYP2C9 inhibitor | 0.038 |
| CYP2C9 substrate | 0.013 | CYP2D6 inhibitor | 0.033 |
| CYP2D6 substrate | 0.289 | CYP2E1 substrate | 0.993 |
| CYP3A4 inhibitor | 0.04 | CYP3A4 substrate | 0.084 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.763 | CL | 9.522 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.016 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.025 | Rat Oral Acute Toxicity | 0.028 |
| FDAMDD | 0.481 | Skin Sensitization | 0.982 |
| Carcinogenicity | 0.162 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.991 | Respiratory Toxicity | 0.899 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.531 | IGC50 | 3.34 |
| LC50FM | 4.067 | LC50DM | 4.71 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.133 | NR-AR-LBD | 0.195 |
| NR-AhR | 0.005 | NR-Aromatase | 0.05 |
| NR-ER | 0.276 | NR-ER-LBD | 0.341 |
| NR-PPAR-gamma | 0.314 | SR-ARE | 0.119 |
| SR-ATAD5 | 0.551 | SR-HSE | 0.057 |
| SR-MMP | 0.013 | SR-p53 | 0.106 |
Similar covalent drugs
No similar covalent drugs found for this compound.