Compound information
- Natural Products
- ZC763338
- Molecular Formula
- C15H16O3
- Molecular Weight
- 244.109944372 g/mol
- Structure
-
- IUPAC Name
- ethyl 5-oxo-7-phenyl-hept-6-ynoate
- InChI
- InChI=1S/C15H16O3/c1-2-18-15(17)10-6-9-14(16)12-11-13-7-4-3-5-8-13/h3-5,7-8H,2,6,9-10H2,1H3
- InChI Key
- BCCXMJZBZISXTO-UHFFFAOYSA-N
- SMILES
- CCOC(=O)CCCC(=O)C#Cc1ccccc1
- Source
- ZINC000575362582
Warheads
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 43.37 Å2 | LogP | 3.057 |
| LogS | -2.557 | LogD | 2.888 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.953 | Pgp substrate | 0.001 |
| HIA | 0.958 | F20 % | 0.984 |
| F30 % | 0.881 | Caco-2 | -4.435 |
| MDCK | -4.454 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.519 | PPB | 69.617 |
| VD | 0.869 | Fu | 1.001 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.328 |
| CYP2A6 substrate | 0.379 | CYP2B6 substrate | 0.511 |
| CYP2C19 inhibitor | 0.684 | CYP2C19 substrate | 0.584 |
| CYP2C8 substrate | 0.583 | CYP2C9 inhibitor | 0.299 |
| CYP2C9 substrate | 0.029 | CYP2D6 inhibitor | 0.018 |
| CYP2D6 substrate | 0.146 | CYP2E1 substrate | 0.123 |
| CYP3A4 inhibitor | 0.165 | CYP3A4 substrate | 0.223 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.937 | CL | 9.322 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.413 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.111 | Rat Oral Acute Toxicity | 0.048 |
| FDAMDD | 0.445 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.312 | Eye Corrosion | 0.986 |
| Eye Irritation | 0.979 | Respiratory Toxicity | 0.913 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.578 | IGC50 | 5.056 |
| LC50FM | 4.439 | LC50DM | 5.573 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.272 | NR-AR-LBD | 0.18 |
| NR-AhR | 0.005 | NR-Aromatase | 0.033 |
| NR-ER | 0.194 | NR-ER-LBD | 0.372 |
| NR-PPAR-gamma | 0.216 | SR-ARE | 0.514 |
| SR-ATAD5 | 0.391 | SR-HSE | 0.074 |
| SR-MMP | 0.005 | SR-p53 | 0.041 |
Similar covalent drugs
No similar covalent drugs found for this compound.