Compound information
- Natural Products
- ZC1627372
- Molecular Formula
- C16H12O
- Molecular Weight
- 220.088815004 g/mol
- Structure
-
- IUPAC Name
- 3-phenyl-1-(p-tolyl)prop-2-yn-1-one
- InChI
- InChI=1S/C16H12O/c1-13-7-10-15(11-8-13)16(17)12-9-14-5-3-2-4-6-14/h2-8,10-11H,1H3
- InChI Key
- HZTQMHOPSAEKFO-UHFFFAOYSA-N
- SMILES
- Cc1ccc(C(=O)C#Cc2ccccc2)cc1
- Source
- ZINC000001036975
Warheads
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | 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 | 4.495 |
| LogS | -4.807 | LogD | 3.872 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.562 | Pgp substrate | 0.001 |
| HIA | 0.963 | F20 % | 0.991 |
| F30 % | 0.814 | Caco-2 | -4.616 |
| MDCK | -4.509 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.073 | PPB | 95.139 |
| VD | 0.911 | Fu | 1.97 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.734 |
| CYP2A6 substrate | 0.802 | CYP2B6 substrate | 0.759 |
| CYP2C19 inhibitor | 0.797 | CYP2C19 substrate | 0.87 |
| CYP2C8 substrate | 0.713 | CYP2C9 inhibitor | 0.965 |
| CYP2C9 substrate | 0.044 | CYP2D6 inhibitor | 0.018 |
| CYP2D6 substrate | 0.668 | CYP2E1 substrate | 0.934 |
| CYP3A4 inhibitor | 0.049 | CYP3A4 substrate | 0.806 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.742 | CL | 10.947 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.024 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.014 | Rat Oral Acute Toxicity | 0.034 |
| FDAMDD | 0.547 | Skin Sensitization | 0.989 |
| Carcinogenicity | 0.321 | Eye Corrosion | 0.986 |
| Eye Irritation | 0.982 | Respiratory Toxicity | 0.715 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.768 | IGC50 | 5.384 |
| LC50FM | 5.308 | LC50DM | 5.944 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.405 | NR-AR-LBD | 0.204 |
| NR-AhR | 0.023 | NR-Aromatase | 0.16 |
| NR-ER | 0.774 | NR-ER-LBD | 0.535 |
| NR-PPAR-gamma | 0.421 | SR-ARE | 0.852 |
| SR-ATAD5 | 0.653 | SR-HSE | 0.151 |
| SR-MMP | 0.084 | SR-p53 | 0.28 |
Similar covalent drugs
No similar covalent drugs found for this compound.