Compound information
- Natural Products
- ZC730634
- Molecular Formula
- C11H10O
- Molecular Weight
- 158.07316494 g/mol
- Structure
-
- IUPAC Name
- 1-phenylpent-1-yn-3-one
- InChI
- InChI=1S/C11H10O/c1-2-11(12)9-8-10-6-4-3-5-7-10/h3-7H,2H2,1H3
- InChI Key
- XAJIQJSLJKBJTP-UHFFFAOYSA-N
- SMILES
- CCC(=O)C#Cc1ccccc1
- Source
- ZINC000002571467
Warheads
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 12 | Ring Count | 1 |
| Heteroatom Count | 1 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 17.07 Å2 | LogP | 2.751 |
| LogS | -2.267 | LogD | 2.797 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.697 | Pgp substrate | 0.002 |
| HIA | 0.96 | F20 % | 0.989 |
| F30 % | 0.867 | Caco-2 | -4.445 |
| MDCK | -4.609 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.875 | PPB | 71.662 |
| VD | 1.204 | Fu | 0.887 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.435 |
| CYP2A6 substrate | 0.771 | CYP2B6 substrate | 0.702 |
| CYP2C19 inhibitor | 0.468 | CYP2C19 substrate | 0.685 |
| CYP2C8 substrate | 0.535 | CYP2C9 inhibitor | 0.175 |
| CYP2C9 substrate | 0.022 | CYP2D6 inhibitor | 0.005 |
| CYP2D6 substrate | 0.051 | CYP2E1 substrate | 0.71 |
| CYP3A4 inhibitor | 0.016 | CYP3A4 substrate | 0.197 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.907 | CL | 11.33 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.045 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.139 | Rat Oral Acute Toxicity | 0.272 |
| FDAMDD | 0.507 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.803 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.981 | Respiratory Toxicity | 0.99 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.161 | IGC50 | 5.129 |
| LC50FM | 4.501 | LC50DM | 5.647 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.242 | NR-AR-LBD | 0.171 |
| NR-AhR | 0.006 | NR-Aromatase | 0.04 |
| NR-ER | 0.258 | NR-ER-LBD | 0.352 |
| NR-PPAR-gamma | 0.264 | SR-ARE | 0.727 |
| SR-ATAD5 | 0.41 | SR-HSE | 0.076 |
| SR-MMP | 0.005 | SR-p53 | 0.028 |
Similar covalent drugs
No similar covalent drugs found for this compound.