Compound information
- Natural Products
- ZC18491
- Molecular Formula
- C10H11N3O2
- Molecular Weight
- 205.085126592 g/mol
- Structure
-
- IUPAC Name
- 5-[(prop-2-enoylamino)methyl]pyridine-2-carboxamide
- InChI
- InChI=1S/C10H11N3O2/c1-2-9(14)13-6-7-3-4-8(10(11)15)12-5-7/h2-5H,1,6H2,(H2,11,15)(H,13,14)
- InChI Key
- UVIHCWUYDFQNDD-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCc1ccc(C(N)=O)nc1
- Source
- ZINC000863970815
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 85.08 Å2 | LogP | -0.183 |
| LogS | -1.952 | LogD | 0.226 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.007 | Pgp substrate | 0.989 |
| HIA | 0.961 | F20 % | 0.994 |
| F30 % | 0.576 | Caco-2 | -4.665 |
| MDCK | -4.703 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.999 | PPB | 79.929 |
| VD | 0.845 | Fu | 0.129 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.014 | CYP1A2 substrate | 0.579 |
| CYP2A6 substrate | 0.429 | CYP2B6 substrate | 0.445 |
| CYP2C19 inhibitor | 0.022 | CYP2C19 substrate | 0.645 |
| CYP2C8 substrate | 0.628 | CYP2C9 inhibitor | 0.007 |
| CYP2C9 substrate | 0.308 | CYP2D6 inhibitor | 0.001 |
| CYP2D6 substrate | 0.271 | CYP2E1 substrate | 0.473 |
| CYP3A4 inhibitor | 0.004 | CYP3A4 substrate | 0.394 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.173 | CL | 5.219 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.023 | Hepatotoxicity | 0.267 |
| Mutagenicity | 0.008 | Rat Oral Acute Toxicity | 0.02 |
| FDAMDD | 0.11 | Skin Sensitization | 0.979 |
| Carcinogenicity | 0.014 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.438 | Respiratory Toxicity | 0.01 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.447 | IGC50 | 1.948 |
| LC50FM | 1.395 | LC50DM | 1.098 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.112 | NR-AR-LBD | 0.207 |
| NR-AhR | 0.005 | NR-Aromatase | 0.028 |
| NR-ER | 0.223 | NR-ER-LBD | 0.286 |
| NR-PPAR-gamma | 0.482 | SR-ARE | 0.521 |
| SR-ATAD5 | 0.502 | SR-HSE | 0.152 |
| SR-MMP | 0.008 | SR-p53 | 0.022 |
Similar covalent drugs
No similar covalent drugs found for this compound.