Compound information
- Natural Products
- ZC1076805
- Molecular Formula
- C16H12O2
- Molecular Weight
- 236.083729624 g/mol
- Structure
-
- IUPAC Name
- 1-(4-methoxyphenyl)-3-phenyl-prop-2-yn-1-one
- InChI
- InChI=1S/C16H12O2/c1-18-15-10-8-14(9-11-15)16(17)12-7-13-5-3-2-4-6-13/h2-6,8-11H,1H3
- InChI Key
- DDJSNTJBCFBIQV-UHFFFAOYSA-N
- SMILES
- COc1ccc(C(=O)C#Cc2ccccc2)cc1
- Source
- ZINC000015780391
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 | 4.025 |
| LogS | -4.425 | LogD | 3.593 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.097 | Pgp substrate | 0.001 |
| HIA | 0.96 | F20 % | 0.982 |
| F30 % | 0.468 | Caco-2 | -4.72 |
| MDCK | -4.604 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.077 | PPB | 92.28 |
| VD | 0.748 | Fu | 1.796 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.702 |
| CYP2A6 substrate | 0.741 | CYP2B6 substrate | 0.724 |
| CYP2C19 inhibitor | 0.775 | CYP2C19 substrate | 0.857 |
| CYP2C8 substrate | 0.648 | CYP2C9 inhibitor | 0.975 |
| CYP2C9 substrate | 0.12 | CYP2D6 inhibitor | 0.017 |
| CYP2D6 substrate | 0.666 | CYP2E1 substrate | 0.904 |
| CYP3A4 inhibitor | 0.06 | CYP3A4 substrate | 0.603 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.824 | CL | 12.391 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.007 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.006 | Rat Oral Acute Toxicity | 0.021 |
| FDAMDD | 0.595 | Skin Sensitization | 0.974 |
| Carcinogenicity | 0.33 | Eye Corrosion | 0.728 |
| Eye Irritation | 0.979 | Respiratory Toxicity | 0.941 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.75 | IGC50 | 5.193 |
| LC50FM | 5.414 | LC50DM | 6.412 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.527 | NR-AR-LBD | 0.207 |
| NR-AhR | 0.046 | NR-Aromatase | 0.285 |
| NR-ER | 0.857 | NR-ER-LBD | 0.583 |
| NR-PPAR-gamma | 0.398 | SR-ARE | 0.88 |
| SR-ATAD5 | 0.749 | SR-HSE | 0.119 |
| SR-MMP | 0.169 | SR-p53 | 0.516 |
Similar covalent drugs
No similar covalent drugs found for this compound.