Compound information
- Natural Products
- ZC2038288
- Molecular Formula
- C16H20O
- Molecular Weight
- 228.15141526 g/mol
- Structure
-
- IUPAC Name
- 1-phenyl-4-propyl-hept-1-yn-3-one
- InChI
- InChI=1S/C16H20O/c1-3-8-15(9-4-2)16(17)13-12-14-10-6-5-7-11-14/h5-7,10-11,15H,3-4,8-9H2,1-2H3
- InChI Key
- ZCHDOMDTBRSHLF-UHFFFAOYSA-N
- SMILES
- CCCC(CCC)C(=O)C#Cc1ccccc1
- Source
- ZINC000382646647
Warheads
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 1 |
| Heteroatom Count | 1 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 17.07 Å2 | LogP | 5.361 |
| LogS | -4.771 | LogD | 4.442 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.9 | Pgp substrate | 0.001 |
| HIA | 0.96 | F20 % | 0.992 |
| F30 % | 0.942 | Caco-2 | -4.315 |
| MDCK | -4.415 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.063 | PPB | 93.458 |
| VD | 1.347 | Fu | 1.796 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.912 | CYP1A2 substrate | 0.421 |
| CYP2A6 substrate | 0.78 | CYP2B6 substrate | 0.754 |
| CYP2C19 inhibitor | 0.909 | CYP2C19 substrate | 0.72 |
| CYP2C8 substrate | 0.527 | CYP2C9 inhibitor | 0.884 |
| CYP2C9 substrate | 0.935 | CYP2D6 inhibitor | 0.11 |
| CYP2D6 substrate | 0.1 | CYP2E1 substrate | 0.448 |
| CYP3A4 inhibitor | 0.317 | CYP3A4 substrate | 0.397 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.619 | CL | 7.69 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.886 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.015 |
| FDAMDD | 0.638 | Skin Sensitization | 0.995 |
| Carcinogenicity | 0.135 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.973 | Respiratory Toxicity | 0.935 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 3.071 | IGC50 | 5.374 |
| LC50FM | 5.649 | LC50DM | 5.944 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.297 | NR-AR-LBD | 0.177 |
| NR-AhR | 0.005 | NR-Aromatase | 0.13 |
| NR-ER | 0.268 | NR-ER-LBD | 0.384 |
| NR-PPAR-gamma | 0.397 | SR-ARE | 0.29 |
| SR-ATAD5 | 0.379 | SR-HSE | 0.231 |
| SR-MMP | 0.046 | SR-p53 | 0.045 |
Similar covalent drugs
No similar covalent drugs found for this compound.