Compound information
- Natural Products
- ZC394795
- Molecular Formula
- C14H19N3O
- Molecular Weight
- 245.152812228 g/mol
- Structure
-
- IUPAC Name
- N-[1-(6-methyl-2-pyridyl)-4-piperidyl]prop-2-enamide
- InChI
- InChI=1S/C14H19N3O/c1-3-14(18)16-12-7-9-17(10-8-12)13-6-4-5-11(2)15-13/h3-6,12H,1,7-10H2,2H3,(H,16,18)
- InChI Key
- KMGGBEXRCIGNOW-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NC1CCN(c2cccc(C)n2)CC1
- Source
- ZINC000952831180
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 45.23 Å2 | LogP | 2.399 |
| LogS | -2.628 | LogD | 2.046 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.012 | Pgp substrate | 0.989 |
| HIA | 0.963 | F20 % | 0.994 |
| F30 % | 0.801 | Caco-2 | -4.765 |
| MDCK | -4.7 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.967 | PPB | 82.125 |
| VD | 1.081 | Fu | 0.269 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.193 | CYP1A2 substrate | 0.521 |
| CYP2A6 substrate | 0.625 | CYP2B6 substrate | 0.737 |
| CYP2C19 inhibitor | 0.463 | CYP2C19 substrate | 0.769 |
| CYP2C8 substrate | 0.545 | CYP2C9 inhibitor | 0.03 |
| CYP2C9 substrate | 0.158 | CYP2D6 inhibitor | 0.037 |
| CYP2D6 substrate | 0.99 | CYP2E1 substrate | 0.363 |
| CYP3A4 inhibitor | 0.032 | CYP3A4 substrate | 0.604 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.162 | CL | 4.806 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.598 | Hepatotoxicity | 0.976 |
| Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.394 |
| FDAMDD | 0.584 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.063 | Eye Corrosion | 0.774 |
| Eye Irritation | 0.961 | Respiratory Toxicity | 0.574 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.228 | IGC50 | 2.507 |
| LC50FM | 2.772 | LC50DM | 3.239 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.166 | NR-AR-LBD | 0.209 |
| NR-AhR | 0.007 | NR-Aromatase | 0.036 |
| NR-ER | 0.277 | NR-ER-LBD | 0.281 |
| NR-PPAR-gamma | 0.402 | SR-ARE | 0.736 |
| SR-ATAD5 | 0.498 | SR-HSE | 0.125 |
| SR-MMP | 0.011 | SR-p53 | 0.042 |
Similar covalent drugs
No similar covalent drugs found for this compound.