Compound information
- Natural Products
- ZC1627981
- Molecular Formula
- C14H16O
- Molecular Weight
- 200.120115132 g/mol
- Structure
-
- IUPAC Name
- 1-phenyloct-1-yn-3-one
- InChI
- InChI=1S/C14H16O/c1-2-3-5-10-14(15)12-11-13-8-6-4-7-9-13/h4,6-9H,2-3,5,10H2,1H3
- InChI Key
- BPPAZYIIOUNGMM-UHFFFAOYSA-N
- SMILES
- CCCCCC(=O)C#Cc1ccccc1
- Source
- ZINC000001737460
Warheads
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 1 |
| Heteroatom Count | 1 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 17.07 Å2 | LogP | 4.3 |
| LogS | -3.467 | LogD | 3.825 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.972 | Pgp substrate | 0.001 |
| HIA | 0.96 | F20 % | 0.97 |
| F30 % | 0.742 | Caco-2 | -4.42 |
| MDCK | -4.514 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.518 | PPB | 85.581 |
| VD | 1.61 | Fu | 1.327 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.475 |
| CYP2A6 substrate | 0.776 | CYP2B6 substrate | 0.722 |
| CYP2C19 inhibitor | 0.746 | CYP2C19 substrate | 0.726 |
| CYP2C8 substrate | 0.502 | CYP2C9 inhibitor | 0.715 |
| CYP2C9 substrate | 0.121 | CYP2D6 inhibitor | 0.021 |
| CYP2D6 substrate | 0.143 | CYP2E1 substrate | 0.969 |
| CYP3A4 inhibitor | 0.079 | CYP3A4 substrate | 0.253 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.841 | CL | 9.981 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.685 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.029 | Rat Oral Acute Toxicity | 0.095 |
| FDAMDD | 0.505 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.209 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.977 | Respiratory Toxicity | 0.985 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.713 | IGC50 | 5.492 |
| LC50FM | 5.445 | LC50DM | 5.826 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.323 | NR-AR-LBD | 0.172 |
| NR-AhR | 0.005 | NR-Aromatase | 0.094 |
| NR-ER | 0.288 | NR-ER-LBD | 0.363 |
| NR-PPAR-gamma | 0.363 | SR-ARE | 0.478 |
| SR-ATAD5 | 0.421 | SR-HSE | 0.128 |
| SR-MMP | 0.012 | SR-p53 | 0.056 |
Similar covalent drugs
No similar covalent drugs found for this compound.