Compound information
- Natural Products
- ZC394746
- Molecular Formula
- C13H14N2O
- Molecular Weight
- 214.110613068 g/mol
- Structure
-
- IUPAC Name
- N-[(1-methylindol-3-yl)methyl]prop-2-enamide
- InChI
- InChI=1S/C13H14N2O/c1-3-13(16)14-8-10-9-15(2)12-7-5-4-6-11(10)12/h3-7,9H,1,8H2,2H3,(H,14,16)
- InChI Key
- ABFFZPCRXDBTAI-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCc1cn(C)c2ccccc12
- Source
- ZINC001775997106
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 | 34.03 Å2 | LogP | 1.505 |
| LogS | -2.594 | LogD | 2.126 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.038 | Pgp substrate | 0.987 |
| HIA | 0.965 | F20 % | 0.017 |
| F30 % | 0.053 | Caco-2 | -4.741 |
| MDCK | -4.61 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.977 | PPB | 79.132 |
| VD | 0.783 | Fu | 0.421 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.997 | CYP1A2 substrate | 0.791 |
| CYP2A6 substrate | 0.719 | CYP2B6 substrate | 0.64 |
| CYP2C19 inhibitor | 0.487 | CYP2C19 substrate | 0.773 |
| CYP2C8 substrate | 0.709 | CYP2C9 inhibitor | 0.032 |
| CYP2C9 substrate | 0.499 | CYP2D6 inhibitor | 0.008 |
| CYP2D6 substrate | 0.922 | CYP2E1 substrate | 0.669 |
| CYP3A4 inhibitor | 0.034 | CYP3A4 substrate | 0.971 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.523 | CL | 6.376 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.006 | Hepatotoxicity | 0.796 |
| Mutagenicity | 0.186 | Rat Oral Acute Toxicity | 0.036 |
| FDAMDD | 0.655 | Skin Sensitization | 0.996 |
| Carcinogenicity | 0.897 | Eye Corrosion | 0.007 |
| Eye Irritation | 0.625 | Respiratory Toxicity | 0.24 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.109 | IGC50 | 3.88 |
| LC50FM | 3.922 | LC50DM | 5.063 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.093 | NR-AR-LBD | 0.304 |
| NR-AhR | 0.788 | NR-Aromatase | 0.046 |
| NR-ER | 0.242 | NR-ER-LBD | 0.327 |
| NR-PPAR-gamma | 0.576 | SR-ARE | 0.412 |
| SR-ATAD5 | 0.461 | SR-HSE | 0.252 |
| SR-MMP | 0.023 | SR-p53 | 0.062 |
Similar covalent drugs
No similar covalent drugs found for this compound.