Compound information
- Natural Products
- ZC1062705
- Molecular Formula
- C13H14O
- Molecular Weight
- 186.104465068 g/mol
- Structure
-
- IUPAC Name
- (4R)-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-/m1/s1
- InChI Key
- QUZQJKNRRZQEHE-LLVKDONJSA-N
- SMILES
- CC[C@@H](C)C(=O)C#Cc1ccccc1
- Source
- ZINC000307700736
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 | 3.894 |
| LogS | -3.36 | LogD | 3.667 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.308 | Pgp substrate | 0.002 |
| HIA | 0.96 | F20 % | 0.992 |
| F30 % | 0.937 | Caco-2 | -4.329 |
| MDCK | -4.516 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.155 | PPB | 70.249 |
| VD | 1.101 | Fu | 1.462 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.994 | CYP1A2 substrate | 0.528 |
| CYP2A6 substrate | 0.83 | CYP2B6 substrate | 0.689 |
| CYP2C19 inhibitor | 0.826 | CYP2C19 substrate | 0.745 |
| CYP2C8 substrate | 0.524 | CYP2C9 inhibitor | 0.422 |
| CYP2C9 substrate | 0.106 | CYP2D6 inhibitor | 0.009 |
| CYP2D6 substrate | 0.203 | CYP2E1 substrate | 0.938 |
| CYP3A4 inhibitor | 0.011 | CYP3A4 substrate | 0.789 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.783 | CL | 11.894 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.061 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.077 | Rat Oral Acute Toxicity | 0.035 |
| FDAMDD | 0.521 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.639 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.984 | Respiratory Toxicity | 0.989 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.948 | IGC50 | 5.286 |
| LC50FM | 5.316 | LC50DM | 5.538 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.294 | NR-AR-LBD | 0.189 |
| NR-AhR | 0.007 | NR-Aromatase | 0.105 |
| NR-ER | 0.235 | NR-ER-LBD | 0.389 |
| NR-PPAR-gamma | 0.205 | SR-ARE | 0.364 |
| SR-ATAD5 | 0.382 | SR-HSE | 0.091 |
| SR-MMP | 0.007 | SR-p53 | 0.022 |
Similar covalent drugs
No similar covalent drugs found for this compound.