Compound information
- Natural Products
- ZC754078
- Molecular Formula
- C13H16N2O
- Molecular Weight
- 216.126263132 g/mol
- Structure
-
- IUPAC Name
- N-(2-pyrrolidin-1-ylphenyl)prop-2-enamide
- InChI
- InChI=1S/C13H16N2O/c1-2-13(16)14-11-7-3-4-8-12(11)15-9-5-6-10-15/h2-4,7-8H,1,5-6,9-10H2,(H,14,16)
- InChI Key
- JBXJOSSUBROOCD-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccccc1N1CCCC1
- Source
- ZINC000036334908
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 2 |
| Heteroatom Count | 3 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 32.34 Å2 | LogP | 3.097 |
| LogS | -3.891 | LogD | 2.372 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.021 | Pgp substrate | 0.719 |
| HIA | 0.966 | F20 % | 0.994 |
| F30 % | 0.754 | Caco-2 | -4.612 |
| MDCK | -4.663 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.832 | PPB | 80.957 |
| VD | 1.025 | Fu | 0.758 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.853 | CYP1A2 substrate | 0.55 |
| CYP2A6 substrate | 0.822 | CYP2B6 substrate | 0.631 |
| CYP2C19 inhibitor | 0.534 | CYP2C19 substrate | 0.682 |
| CYP2C8 substrate | 0.604 | CYP2C9 inhibitor | 0.075 |
| CYP2C9 substrate | 0.335 | CYP2D6 inhibitor | 0.024 |
| CYP2D6 substrate | 0.963 | CYP2E1 substrate | 0.96 |
| CYP3A4 inhibitor | 0.013 | CYP3A4 substrate | 0.714 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.544 | CL | 6.484 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.376 | Hepatotoxicity | 0.98 |
| Mutagenicity | 0.019 | Rat Oral Acute Toxicity | 0.079 |
| FDAMDD | 0.178 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.032 | Eye Corrosion | 0.508 |
| Eye Irritation | 0.919 | Respiratory Toxicity | 0.231 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.288 | IGC50 | 4.02 |
| LC50FM | 4.604 | LC50DM | 4.199 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.355 | NR-AR-LBD | 0.266 |
| NR-AhR | 0.656 | NR-Aromatase | 0.069 |
| NR-ER | 0.418 | NR-ER-LBD | 0.416 |
| NR-PPAR-gamma | 0.749 | SR-ARE | 0.914 |
| SR-ATAD5 | 0.701 | SR-HSE | 0.281 |
| SR-MMP | 0.215 | SR-p53 | 0.769 |
Similar covalent drugs
No similar covalent drugs found for this compound.