Compound information
- Natural Products
- ZC1629615
- Molecular Formula
- C14H16O
- Molecular Weight
- 200.120115132 g/mol
- Structure
-
- IUPAC Name
- 4-ethyl-1-phenyl-hex-1-yn-3-one
- InChI
- InChI=1S/C14H16O/c1-3-13(4-2)14(15)11-10-12-8-6-5-7-9-12/h5-9,13H,3-4H2,1-2H3
- InChI Key
- FRLKLTNXFKDWIR-UHFFFAOYSA-N
- SMILES
- CCC(CC)C(=O)C#Cc1ccccc1
- Source
- ZINC000090413016
Warheads
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 1 |
| Heteroatom Count | 1 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 17.07 Å2 | LogP | 4.43 |
| LogS | -3.935 | LogD | 3.974 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.494 | Pgp substrate | 0.001 |
| HIA | 0.963 | F20 % | 0.992 |
| F30 % | 0.934 | Caco-2 | -4.295 |
| MDCK | -4.45 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.098 | PPB | 85.911 |
| VD | 1.102 | Fu | 1.137 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.459 |
| CYP2A6 substrate | 0.841 | CYP2B6 substrate | 0.757 |
| CYP2C19 inhibitor | 0.786 | CYP2C19 substrate | 0.754 |
| CYP2C8 substrate | 0.549 | CYP2C9 inhibitor | 0.905 |
| CYP2C9 substrate | 0.09 | CYP2D6 inhibitor | 0.019 |
| CYP2D6 substrate | 0.106 | CYP2E1 substrate | 0.307 |
| CYP3A4 inhibitor | 0.038 | CYP3A4 substrate | 0.501 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.767 | CL | 9.189 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.376 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.013 |
| FDAMDD | 0.598 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.706 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.976 | Respiratory Toxicity | 0.979 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.611 | IGC50 | 5.223 |
| LC50FM | 5.193 | LC50DM | 6.013 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.289 | NR-AR-LBD | 0.19 |
| NR-AhR | 0.006 | NR-Aromatase | 0.091 |
| NR-ER | 0.246 | NR-ER-LBD | 0.383 |
| NR-PPAR-gamma | 0.235 | SR-ARE | 0.301 |
| SR-ATAD5 | 0.371 | SR-HSE | 0.117 |
| SR-MMP | 0.025 | SR-p53 | 0.022 |
Similar covalent drugs
No similar covalent drugs found for this compound.