Compound information
- Natural Products
- ZC1074078
- Molecular Formula
- C14H14N2O
- Molecular Weight
- 226.110613068 g/mol
- Structure
-
- IUPAC Name
- N-(4-methyl-3-pyrrol-1-yl-phenyl)prop-2-enamide
- InChI
- InChI=1S/C14H14N2O/c1-3-14(17)15-12-7-6-11(2)13(10-12)16-8-4-5-9-16/h3-10H,1H2,2H3,(H,15,17)
- InChI Key
- UFJSXMHQFUOKIG-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc(C)c(-n2cccc2)c1
- Source
- ZINC001772718362
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 2 |
| Heteroatom Count | 3 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 34.03 Å2 | LogP | 3.384 |
| LogS | -3.252 | LogD | 3.078 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.04 | Pgp substrate | 0.646 |
| HIA | 0.962 | F20 % | 0.991 |
| F30 % | 0.702 | Caco-2 | -4.547 |
| MDCK | -4.577 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.761 | PPB | 90.837 |
| VD | 0.519 | Fu | 1.299 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.79 |
| CYP2A6 substrate | 0.762 | CYP2B6 substrate | 0.704 |
| CYP2C19 inhibitor | 0.509 | CYP2C19 substrate | 0.838 |
| CYP2C8 substrate | 0.753 | CYP2C9 inhibitor | 0.145 |
| CYP2C9 substrate | 0.335 | CYP2D6 inhibitor | 0.746 |
| CYP2D6 substrate | 0.651 | CYP2E1 substrate | 0.941 |
| CYP3A4 inhibitor | 0.146 | CYP3A4 substrate | 0.886 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.454 | CL | 8.329 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.009 | Hepatotoxicity | 0.9 |
| Mutagenicity | 0.577 | Rat Oral Acute Toxicity | 0.06 |
| FDAMDD | 0.535 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.076 | Eye Corrosion | 0.039 |
| Eye Irritation | 0.907 | Respiratory Toxicity | 0.112 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.32 | IGC50 | 3.312 |
| LC50FM | 5.311 | LC50DM | 5.288 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.318 | NR-AR-LBD | 0.25 |
| NR-AhR | 0.888 | NR-Aromatase | 0.141 |
| NR-ER | 0.686 | NR-ER-LBD | 0.529 |
| NR-PPAR-gamma | 0.86 | SR-ARE | 0.909 |
| SR-ATAD5 | 0.759 | SR-HSE | 0.265 |
| SR-MMP | 0.515 | SR-p53 | 0.83 |
Similar covalent drugs
No similar covalent drugs found for this compound.