Compound information
- Natural Products
- ZC1062403
- Molecular Formula
- C13H14O
- Molecular Weight
- 186.104465068 g/mol
- Structure
-
- IUPAC Name
- (4S)-4-methyl-1-phenyl-hex-1-yn-3-one
- InChI
- InChI=1S/C13H14O/c1-3-11(2)13(14)10-9-12-7-5-4-6-8-12/h4-8,11H,3H2,1-2H3/t11-/m0/s1
- InChI Key
- QUZQJKNRRZQEHE-NSHDSACASA-N
- SMILES
- CC[C@H](C)C(=O)C#Cc1ccccc1
- Source
- ZINC000307700737
Warheads
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | 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 | 3.978 |
| LogS | -3.818 | LogD | 3.447 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.793 | Pgp substrate | 0.003 |
| HIA | 0.961 | F20 % | 0.976 |
| F30 % | 0.7 | Caco-2 | -4.326 |
| MDCK | -4.547 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.057 | PPB | 85.316 |
| VD | 1.207 | Fu | 1.41 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.781 | CYP1A2 substrate | 0.566 |
| CYP2A6 substrate | 0.855 | CYP2B6 substrate | 0.736 |
| CYP2C19 inhibitor | 0.365 | CYP2C19 substrate | 0.93 |
| CYP2C8 substrate | 0.616 | CYP2C9 inhibitor | 0.213 |
| CYP2C9 substrate | 0.875 | CYP2D6 inhibitor | 0.004 |
| CYP2D6 substrate | 0.769 | CYP2E1 substrate | 0.854 |
| CYP3A4 inhibitor | 0.02 | CYP3A4 substrate | 0.781 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.757 | CL | 11.786 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.064 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.093 | Rat Oral Acute Toxicity | 0.065 |
| FDAMDD | 0.519 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.584 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.986 | Respiratory Toxicity | 0.989 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.61 | IGC50 | 5.478 |
| LC50FM | 5.457 | LC50DM | 6.009 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.271 | NR-AR-LBD | 0.168 |
| NR-AhR | 0.006 | NR-Aromatase | 0.181 |
| NR-ER | 0.269 | NR-ER-LBD | 0.424 |
| NR-PPAR-gamma | 0.242 | SR-ARE | 0.331 |
| SR-ATAD5 | 0.445 | SR-HSE | 0.108 |
| SR-MMP | 0.02 | SR-p53 | 0.049 |
Similar covalent drugs
No similar covalent drugs found for this compound.