Compound information
- Natural Products
- ZC730133
- Molecular Formula
- C12H12O
- Molecular Weight
- 172.088815004 g/mol
- Structure
-
- IUPAC Name
- 1-phenylhex-1-yn-3-one
- InChI
- InChI=1S/C12H12O/c1-2-6-12(13)10-9-11-7-4-3-5-8-11/h3-5,7-8H,2,6H2,1H3
- InChI Key
- IWKSKCKEZMYXLD-UHFFFAOYSA-N
- SMILES
- CCCC(=O)C#Cc1ccccc1
- Source
- ZINC000002245584
Warheads
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 1 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 17.07 Å2 | LogP | 3.288 |
| LogS | -2.563 | LogD | 3.251 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.983 | Pgp substrate | 0.001 |
| HIA | 0.961 | F20 % | 0.991 |
| F30 % | 0.911 | Caco-2 | -4.378 |
| MDCK | -4.507 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.625 | PPB | 83.796 |
| VD | 1.414 | Fu | 1.015 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.448 |
| CYP2A6 substrate | 0.795 | CYP2B6 substrate | 0.671 |
| CYP2C19 inhibitor | 0.658 | CYP2C19 substrate | 0.727 |
| CYP2C8 substrate | 0.517 | CYP2C9 inhibitor | 0.294 |
| CYP2C9 substrate | 0.087 | CYP2D6 inhibitor | 0.006 |
| CYP2D6 substrate | 0.116 | CYP2E1 substrate | 0.873 |
| CYP3A4 inhibitor | 0.015 | CYP3A4 substrate | 0.158 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.887 | CL | 11.015 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.122 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.143 | Rat Oral Acute Toxicity | 0.228 |
| FDAMDD | 0.605 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.52 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.979 | Respiratory Toxicity | 0.989 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.129 | IGC50 | 5.239 |
| LC50FM | 4.817 | LC50DM | 5.652 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.264 | NR-AR-LBD | 0.172 |
| NR-AhR | 0.005 | NR-Aromatase | 0.042 |
| NR-ER | 0.274 | NR-ER-LBD | 0.361 |
| NR-PPAR-gamma | 0.275 | SR-ARE | 0.571 |
| SR-ATAD5 | 0.421 | SR-HSE | 0.085 |
| SR-MMP | 0.007 | SR-p53 | 0.032 |
Similar covalent drugs
No similar covalent drugs found for this compound.