Compound information
- Natural Products
- ZC1629440
- Molecular Formula
- C14H16O
- Molecular Weight
- 200.120115132 g/mol
- Structure
-
- IUPAC Name
- 4,4-dimethyl-1-phenyl-hex-1-yn-3-one
- InChI
- InChI=1S/C14H16O/c1-4-14(2,3)13(15)11-10-12-8-6-5-7-9-12/h5-9H,4H2,1-3H3
- InChI Key
- BNOKNWJZIMTKBX-UHFFFAOYSA-N
- SMILES
- CCC(C)(C)C(=O)C#Cc1ccccc1
- Source
- ZINC000307199793
Warheads
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 1 |
| Heteroatom Count | 1 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 17.07 Å2 | LogP | 4.048 |
| LogS | -3.691 | LogD | 3.754 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.955 | Pgp substrate | 0.001 |
| HIA | 0.961 | F20 % | 0.981 |
| F30 % | 0.878 | Caco-2 | -4.359 |
| MDCK | -4.583 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.101 | PPB | 19.388 |
| VD | 3.021 | Fu | 1.051 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.97 | CYP1A2 substrate | 0.432 |
| CYP2A6 substrate | 0.86 | CYP2B6 substrate | 0.768 |
| CYP2C19 inhibitor | 0.765 | CYP2C19 substrate | 0.776 |
| CYP2C8 substrate | 0.593 | CYP2C9 inhibitor | 0.236 |
| CYP2C9 substrate | 0.027 | CYP2D6 inhibitor | 0.009 |
| CYP2D6 substrate | 0.106 | CYP2E1 substrate | 0.971 |
| CYP3A4 inhibitor | 0.041 | CYP3A4 substrate | 0.545 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.669 | CL | 10.862 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.079 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.011 |
| FDAMDD | 0.551 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.748 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.97 | Respiratory Toxicity | 0.982 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.012 | IGC50 | 4.718 |
| LC50FM | 4.61 | LC50DM | 5.51 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.339 | NR-AR-LBD | 0.194 |
| NR-AhR | 0.008 | NR-Aromatase | 0.105 |
| NR-ER | 0.319 | NR-ER-LBD | 0.467 |
| NR-PPAR-gamma | 0.281 | SR-ARE | 0.601 |
| SR-ATAD5 | 0.395 | SR-HSE | 0.086 |
| SR-MMP | 0.04 | SR-p53 | 0.041 |
Similar covalent drugs
No similar covalent drugs found for this compound.