Compound information
- Natural Products
- ZC1062116
- Molecular Formula
- C13H14O
- Molecular Weight
- 186.104465068 g/mol
- Structure
-
- IUPAC Name
- 1-phenylhept-1-yn-3-one
- InChI
- InChI=1S/C13H14O/c1-2-3-9-13(14)11-10-12-7-5-4-6-8-12/h4-8H,2-3,9H2,1H3
- InChI Key
- RXZSWIQKCYTVBB-UHFFFAOYSA-N
- SMILES
- CCCCC(=O)C#Cc1ccccc1
- Source
- ZINC000002245586
Warheads
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 1 |
| Heteroatom Count | 1 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 17.07 Å2 | LogP | 3.747 |
| LogS | -3.003 | LogD | 3.535 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.969 | Pgp substrate | 0.001 |
| HIA | 0.96 | F20 % | 0.99 |
| F30 % | 0.86 | Caco-2 | -4.389 |
| MDCK | -4.519 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.603 | PPB | 85.608 |
| VD | 1.547 | Fu | 1.132 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.473 |
| CYP2A6 substrate | 0.819 | CYP2B6 substrate | 0.747 |
| CYP2C19 inhibitor | 0.658 | CYP2C19 substrate | 0.745 |
| CYP2C8 substrate | 0.501 | CYP2C9 inhibitor | 0.569 |
| CYP2C9 substrate | 0.11 | CYP2D6 inhibitor | 0.011 |
| CYP2D6 substrate | 0.146 | CYP2E1 substrate | 0.949 |
| CYP3A4 inhibitor | 0.036 | CYP3A4 substrate | 0.255 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.868 | CL | 10.735 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.406 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.058 | Rat Oral Acute Toxicity | 0.141 |
| FDAMDD | 0.541 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.312 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.977 | Respiratory Toxicity | 0.987 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.475 | IGC50 | 5.348 |
| LC50FM | 5.144 | LC50DM | 5.747 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.297 | NR-AR-LBD | 0.17 |
| NR-AhR | 0.005 | NR-Aromatase | 0.062 |
| NR-ER | 0.286 | NR-ER-LBD | 0.368 |
| NR-PPAR-gamma | 0.318 | SR-ARE | 0.505 |
| SR-ATAD5 | 0.432 | SR-HSE | 0.103 |
| SR-MMP | 0.009 | SR-p53 | 0.043 |
Similar covalent drugs
No similar covalent drugs found for this compound.