Compound information
- Natural Products
- ZC765734
- Molecular Formula
- C14H16N2O
- Molecular Weight
- 228.126263132 g/mol
- Structure
-
- IUPAC Name
- N-[(1,2-dimethylindol-5-yl)methyl]prop-2-enamide
- InChI
- InChI=1S/C14H16N2O/c1-4-14(17)15-9-11-5-6-13-12(8-11)7-10(2)16(13)3/h4-8H,1,9H2,2-3H3,(H,15,17)
- InChI Key
- CYBGSSSWRDCWBP-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCc1ccc2c(c1)cc(C)n2C
- Source
- ZINC001875375536
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 | 2.053 |
| LogS | -3.33 | LogD | 2.343 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.13 | Pgp substrate | 0.984 |
| HIA | 0.963 | F20 % | 0.212 |
| F30 % | 0.047 | Caco-2 | -4.692 |
| MDCK | -4.596 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.988 | PPB | 94.582 |
| VD | 1.003 | Fu | 0.57 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.982 | CYP1A2 substrate | 0.864 |
| CYP2A6 substrate | 0.809 | CYP2B6 substrate | 0.757 |
| CYP2C19 inhibitor | 0.78 | CYP2C19 substrate | 0.874 |
| CYP2C8 substrate | 0.841 | CYP2C9 inhibitor | 0.127 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.072 |
| CYP2D6 substrate | 0.941 | CYP2E1 substrate | 0.976 |
| CYP3A4 inhibitor | 0.342 | CYP3A4 substrate | 0.917 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.35 | CL | 7.623 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.006 | Hepatotoxicity | 0.592 |
| Mutagenicity | 0.719 | Rat Oral Acute Toxicity | 0.037 |
| FDAMDD | 0.841 | Skin Sensitization | 0.988 |
| Carcinogenicity | 0.984 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.575 | Respiratory Toxicity | 0.17 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.847 | IGC50 | 3.833 |
| LC50FM | 4.134 | LC50DM | 5.356 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.109 | NR-AR-LBD | 0.362 |
| NR-AhR | 0.407 | NR-Aromatase | 0.036 |
| NR-ER | 0.227 | NR-ER-LBD | 0.331 |
| NR-PPAR-gamma | 0.623 | SR-ARE | 0.19 |
| SR-ATAD5 | 0.554 | SR-HSE | 0.154 |
| SR-MMP | 0.018 | SR-p53 | 0.068 |
Similar covalent drugs
No similar covalent drugs found for this compound.