Compound information
- Natural Products
- ZC772444
- Molecular Formula
- C14H16N2O
- Molecular Weight
- 228.126263132 g/mol
- Structure
-
- IUPAC Name
- N-[(1,3-dimethylindol-2-yl)methyl]prop-2-enamide
- InChI
- InChI=1S/C14H16N2O/c1-4-14(17)15-9-13-10(2)11-7-5-6-8-12(11)16(13)3/h4-8H,1,9H2,2-3H3,(H,15,17)
- InChI Key
- XNIIVLHIZXTQTA-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCc1c(C)c2ccccc2n1C
- Source
- ZINC000888098917
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 | 2.027 |
| LogS | -3.148 | LogD | 2.506 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.021 | Pgp substrate | 0.986 |
| HIA | 0.962 | F20 % | 0.011 |
| F30 % | 0.251 | Caco-2 | -4.637 |
| MDCK | -4.468 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.559 | PPB | 89.126 |
| VD | 0.589 | Fu | 1.117 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.779 |
| CYP2A6 substrate | 0.757 | CYP2B6 substrate | 0.673 |
| CYP2C19 inhibitor | 0.418 | CYP2C19 substrate | 0.751 |
| CYP2C8 substrate | 0.717 | CYP2C9 inhibitor | 0.026 |
| CYP2C9 substrate | 0.996 | CYP2D6 inhibitor | 0.064 |
| CYP2D6 substrate | 0.939 | CYP2E1 substrate | 0.792 |
| CYP3A4 inhibitor | 0.28 | CYP3A4 substrate | 0.981 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.455 | CL | 5.982 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.017 | Hepatotoxicity | 0.902 |
| Mutagenicity | 0.612 | Rat Oral Acute Toxicity | 0.059 |
| FDAMDD | 0.608 | Skin Sensitization | 0.964 |
| Carcinogenicity | 0.982 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.447 | Respiratory Toxicity | 0.694 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.184 | IGC50 | 4.056 |
| LC50FM | 4.332 | LC50DM | 5.273 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.131 | NR-AR-LBD | 0.301 |
| NR-AhR | 0.858 | NR-Aromatase | 0.073 |
| NR-ER | 0.245 | NR-ER-LBD | 0.333 |
| NR-PPAR-gamma | 0.544 | SR-ARE | 0.269 |
| SR-ATAD5 | 0.438 | SR-HSE | 0.165 |
| SR-MMP | 0.032 | SR-p53 | 0.049 |
Similar covalent drugs
No similar covalent drugs found for this compound.