Compound information
- Natural Products
- ZC261386
- Molecular Formula
- C13H13NO2
- Molecular Weight
- 215.094628656 g/mol
- Structure
-
- IUPAC Name
- N-[(4-prop-2-ynoxyphenyl)methyl]prop-2-enamide
- InChI
- InChI=1S/C13H13NO2/c1-3-9-16-12-7-5-11(6-8-12)10-14-13(15)4-2/h1,4-8H,2,9-10H2,(H,14,15)
- InChI Key
- BZWMDULOZMWMOE-UHFFFAOYSA-N
- SMILES
- C#CCOc1ccc(CNC(=O)C=C)cc1
- Source
- ZINC001120553506
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 38.33 Å2 | LogP | 1.662 |
| LogS | -3.147 | LogD | 2.164 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.015 | Pgp substrate | 0.957 |
| HIA | 0.962 | F20 % | 0.04 |
| F30 % | 0.02 | Caco-2 | -4.399 |
| MDCK | -4.455 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.968 | PPB | 95.325 |
| VD | 0.914 | Fu | 1.308 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.997 | CYP1A2 substrate | 0.677 |
| CYP2A6 substrate | 0.527 | CYP2B6 substrate | 0.582 |
| CYP2C19 inhibitor | 0.191 | CYP2C19 substrate | 0.733 |
| CYP2C8 substrate | 0.8 | CYP2C9 inhibitor | 0.027 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.022 |
| CYP2D6 substrate | 0.776 | CYP2E1 substrate | 0.591 |
| CYP3A4 inhibitor | 0.289 | CYP3A4 substrate | 0.97 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.453 | CL | 7.226 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.009 | Hepatotoxicity | 0.877 |
| Mutagenicity | 0.558 | Rat Oral Acute Toxicity | 0.291 |
| FDAMDD | 0.378 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.777 | Eye Corrosion | 0.054 |
| Eye Irritation | 0.949 | Respiratory Toxicity | 0.925 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.33 | IGC50 | 3.082 |
| LC50FM | 4.641 | LC50DM | 5.485 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.09 | NR-AR-LBD | 0.443 |
| NR-AhR | 0.009 | NR-Aromatase | 0.029 |
| NR-ER | 0.229 | NR-ER-LBD | 0.342 |
| NR-PPAR-gamma | 0.45 | SR-ARE | 0.8 |
| SR-ATAD5 | 0.62 | SR-HSE | 0.16 |
| SR-MMP | 0.02 | SR-p53 | 0.082 |
Similar covalent drugs
No similar covalent drugs found for this compound.