Compound information
- Natural Products
- ZC80516
- Molecular Formula
- C13H18N4O
- Molecular Weight
- 246.148061196 g/mol
- Structure
-
- IUPAC Name
- N-[6-(4-methylpiperazin-1-yl)-3-pyridyl]prop-2-enamide
- InChI
- InChI=1S/C13H18N4O/c1-3-13(18)15-11-4-5-12(14-10-11)17-8-6-16(2)7-9-17/h3-5,10H,1,6-9H2,2H3,(H,15,18)
- InChI Key
- ORFGJBVTXQBWQL-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc(N2CCN(C)CC2)nc1
- Source
- ZINC000820437502
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 48.47 Å2 | LogP | 1.478 |
| LogS | -2.041 | LogD | 1.936 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.009 | Pgp substrate | 0.385 |
| HIA | 0.965 | F20 % | 0.995 |
| F30 % | 0.861 | Caco-2 | -4.612 |
| MDCK | -4.661 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.897 | PPB | 44.637 |
| VD | 1.718 | Fu | 0.414 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.285 | CYP1A2 substrate | 0.668 |
| CYP2A6 substrate | 0.711 | CYP2B6 substrate | 0.644 |
| CYP2C19 inhibitor | 0.047 | CYP2C19 substrate | 0.817 |
| CYP2C8 substrate | 0.711 | CYP2C9 inhibitor | 0.013 |
| CYP2C9 substrate | 0.694 | CYP2D6 inhibitor | 0.014 |
| CYP2D6 substrate | 0.993 | CYP2E1 substrate | 0.899 |
| CYP3A4 inhibitor | 0.001 | CYP3A4 substrate | 0.942 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.208 | CL | 8.722 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.105 | Hepatotoxicity | 0.32 |
| Mutagenicity | 0.016 | Rat Oral Acute Toxicity | 0.442 |
| FDAMDD | 0.43 | Skin Sensitization | 0.975 |
| Carcinogenicity | 0.273 | Eye Corrosion | 0.025 |
| Eye Irritation | 0.585 | Respiratory Toxicity | 0.876 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.011 | IGC50 | 2.281 |
| LC50FM | 2.617 | LC50DM | -1.917 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.354 | NR-AR-LBD | 0.29 |
| NR-AhR | 0.157 | NR-Aromatase | 0.024 |
| NR-ER | 0.274 | NR-ER-LBD | 0.325 |
| NR-PPAR-gamma | 0.305 | SR-ARE | 0.816 |
| SR-ATAD5 | 0.554 | SR-HSE | 0.162 |
| SR-MMP | 0.015 | SR-p53 | 0.361 |
Similar covalent drugs
No similar covalent drugs found for this compound.