Compound information
- Natural Products
- ZC1075577
- Molecular Formula
- C16H12O2
- Molecular Weight
- 236.083729624 g/mol
- Structure
-
- IUPAC Name
- 3-(4-methoxyphenyl)-1-phenyl-prop-2-yn-1-one
- InChI
- InChI=1S/C16H12O2/c1-18-15-10-7-13(8-11-15)9-12-16(17)14-5-3-2-4-6-14/h2-8,10-11H,1H3
- InChI Key
- TYEOTDIJUTZNMM-UHFFFAOYSA-N
- SMILES
- COc1ccc(C#CC(=O)c2ccccc2)cc1
- Source
- ZINC000005513520
Warheads
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 2 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 26.3 Å2 | LogP | 3.999 |
| LogS | -4.335 | LogD | 3.593 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.107 | Pgp substrate | 0.001 |
| HIA | 0.961 | F20 % | 0.982 |
| F30 % | 0.489 | Caco-2 | -4.628 |
| MDCK | -4.661 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.069 | PPB | 94.307 |
| VD | 0.768 | Fu | 1.783 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.697 |
| CYP2A6 substrate | 0.72 | CYP2B6 substrate | 0.712 |
| CYP2C19 inhibitor | 0.763 | CYP2C19 substrate | 0.854 |
| CYP2C8 substrate | 0.647 | CYP2C9 inhibitor | 0.976 |
| CYP2C9 substrate | 0.152 | CYP2D6 inhibitor | 0.011 |
| CYP2D6 substrate | 0.691 | CYP2E1 substrate | 0.909 |
| CYP3A4 inhibitor | 0.047 | CYP3A4 substrate | 0.62 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.835 | CL | 12.515 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.008 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.01 | Rat Oral Acute Toxicity | 0.022 |
| FDAMDD | 0.566 | Skin Sensitization | 0.985 |
| Carcinogenicity | 0.342 | Eye Corrosion | 0.54 |
| Eye Irritation | 0.977 | Respiratory Toxicity | 0.942 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.696 | IGC50 | 5.122 |
| LC50FM | 5.536 | LC50DM | 6.534 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.441 | NR-AR-LBD | 0.18 |
| NR-AhR | 0.022 | NR-Aromatase | 0.362 |
| NR-ER | 0.811 | NR-ER-LBD | 0.545 |
| NR-PPAR-gamma | 0.321 | SR-ARE | 0.859 |
| SR-ATAD5 | 0.718 | SR-HSE | 0.119 |
| SR-MMP | 0.136 | SR-p53 | 0.354 |
Similar covalent drugs
No similar covalent drugs found for this compound.