Compound information
- Natural Products
- ZC90109
- Molecular Formula
- C12H16N4O
- Molecular Weight
- 232.132411132 g/mol
- Structure
-
- IUPAC Name
- N-[(3S)-1-pyrimidin-2-yl-3-piperidyl]prop-2-enamide
- InChI
- InChI=1S/C12H16N4O/c1-2-11(17)15-10-5-3-8-16(9-10)12-13-6-4-7-14-12/h2,4,6-7,10H,1,3,5,8-9H2,(H,15,17)/t10-/m0/s1
- InChI Key
- KYAAIRZQHQISSO-JTQLQIEISA-N
- SMILES
- C=CC(=O)N[C@H]1CCCN(c2ncccn2)C1
- Source
- ZINC000037013210
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 58.12 Å2 | LogP | 0.977 |
| LogS | -1.473 | LogD | 0.83 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.007 | Pgp substrate | 0.933 |
| HIA | 0.958 | F20 % | 0.994 |
| F30 % | 0.962 | Caco-2 | -4.572 |
| MDCK | -4.611 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.957 | PPB | 80.157 |
| VD | 0.844 | Fu | 0.067 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.023 | CYP1A2 substrate | 0.452 |
| CYP2A6 substrate | 0.811 | CYP2B6 substrate | 0.654 |
| CYP2C19 inhibitor | 0.091 | CYP2C19 substrate | 0.819 |
| CYP2C8 substrate | 0.515 | CYP2C9 inhibitor | 0.017 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.008 |
| CYP2D6 substrate | 0.996 | CYP2E1 substrate | 0.538 |
| CYP3A4 inhibitor | 0.008 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.502 | CL | 6.419 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.029 | Hepatotoxicity | 0.904 |
| Mutagenicity | 0.049 | Rat Oral Acute Toxicity | 0.242 |
| FDAMDD | 0.489 | Skin Sensitization | 0.963 |
| Carcinogenicity | 0.055 | Eye Corrosion | 0.875 |
| Eye Irritation | 0.931 | Respiratory Toxicity | 0.671 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.121 | IGC50 | 1.788 |
| LC50FM | 2.762 | LC50DM | 3.83 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.093 | NR-AR-LBD | 0.192 |
| NR-AhR | 0.003 | NR-Aromatase | 0.026 |
| NR-ER | 0.22 | NR-ER-LBD | 0.291 |
| NR-PPAR-gamma | 0.236 | SR-ARE | 0.521 |
| SR-ATAD5 | 0.515 | SR-HSE | 0.135 |
| SR-MMP | 0.009 | SR-p53 | 0.094 |
Similar covalent drugs
No similar covalent drugs found for this compound.