Compound information
- Natural Products
- ZC1328761
- Molecular Formula
- C13H15NO
- Molecular Weight
- 201.1153641 g/mol
- Structure
-
- IUPAC Name
- N-(2-cyclobutylphenyl)prop-2-enamide
- InChI
- InChI=1S/C13H15NO/c1-2-13(15)14-12-9-4-3-8-11(12)10-6-5-7-10/h2-4,8-10H,1,5-7H2,(H,14,15)
- InChI Key
- PDCKGBHWYLZWPT-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccccc1C1CCC1
- Source
- ZINC001776006221
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 2 |
| Heteroatom Count | 2 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 29.1 Å2 | LogP | 3.151 |
| LogS | -3.448 | LogD | 2.961 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.026 | Pgp substrate | 0.153 |
| HIA | 0.961 | F20 % | 0.994 |
| F30 % | 0.737 | Caco-2 | -4.476 |
| MDCK | -4.636 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.986 | PPB | 87.753 |
| VD | 0.686 | Fu | 1.697 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.624 | CYP1A2 substrate | 0.433 |
| CYP2A6 substrate | 0.682 | CYP2B6 substrate | 0.589 |
| CYP2C19 inhibitor | 0.663 | CYP2C19 substrate | 0.609 |
| CYP2C8 substrate | 0.578 | CYP2C9 inhibitor | 0.038 |
| CYP2C9 substrate | 0.274 | CYP2D6 inhibitor | 0.054 |
| CYP2D6 substrate | 0.249 | CYP2E1 substrate | 0.398 |
| CYP3A4 inhibitor | 0.007 | CYP3A4 substrate | 0.348 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.328 | CL | 6.417 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.025 | Hepatotoxicity | 0.613 |
| Mutagenicity | 0.006 | Rat Oral Acute Toxicity | 0.152 |
| FDAMDD | 0.356 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.14 | Eye Corrosion | 0.04 |
| Eye Irritation | 0.912 | Respiratory Toxicity | 0.148 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.78 | IGC50 | 3.778 |
| LC50FM | 5.13 | LC50DM | 4.547 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.152 | NR-AR-LBD | 0.232 |
| NR-AhR | 0.761 | NR-Aromatase | 0.095 |
| NR-ER | 0.531 | NR-ER-LBD | 0.488 |
| NR-PPAR-gamma | 0.845 | SR-ARE | 0.876 |
| SR-ATAD5 | 0.629 | SR-HSE | 0.368 |
| SR-MMP | 0.345 | SR-p53 | 0.782 |
Similar covalent drugs
No similar covalent drugs found for this compound.