Compound information
- Natural Products
- ZC401080
- Molecular Formula
- C12H18N4O
- Molecular Weight
- 234.148061196 g/mol
- Structure
-
- IUPAC Name
- N-[1-(1-methyl-4-piperidyl)pyrazol-4-yl]prop-2-enamide
- InChI
- InChI=1S/C12H18N4O/c1-3-12(17)14-10-8-13-16(9-10)11-4-6-15(2)7-5-11/h3,8-9,11H,1,4-7H2,2H3,(H,14,17)
- InChI Key
- PYGLHAACOAYBFA-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1cnn(C2CCN(C)CC2)c1
- Source
- ZINC000863971352
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 | 50.16 Å2 | LogP | 0.764 |
| LogS | -1.121 | LogD | 1.043 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.012 | Pgp substrate | 0.085 |
| HIA | 0.965 | F20 % | 0.992 |
| F30 % | 0.804 | Caco-2 | -4.738 |
| MDCK | -5.08 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.907 | PPB | 16.046 |
| VD | 1.563 | Fu | 0.192 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.639 |
| CYP2A6 substrate | 0.73 | CYP2B6 substrate | 0.683 |
| CYP2C19 inhibitor | 0.026 | CYP2C19 substrate | 0.823 |
| CYP2C8 substrate | 0.648 | CYP2C9 inhibitor | 0.008 |
| CYP2C9 substrate | 0.713 | CYP2D6 inhibitor | 0.114 |
| CYP2D6 substrate | 0.998 | CYP2E1 substrate | 0.335 |
| CYP3A4 inhibitor | 0.001 | CYP3A4 substrate | 0.948 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.249 | CL | 11.014 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.261 | Hepatotoxicity | 0.458 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.209 |
| FDAMDD | 0.617 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.788 | Eye Corrosion | 0.173 |
| Eye Irritation | 0.48 | Respiratory Toxicity | 0.86 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.374 | IGC50 | 2.355 |
| LC50FM | 1.525 | LC50DM | 2.128 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.136 | NR-AR-LBD | 0.229 |
| NR-AhR | 0.015 | NR-Aromatase | 0.02 |
| NR-ER | 0.273 | NR-ER-LBD | 0.317 |
| NR-PPAR-gamma | 0.192 | SR-ARE | 0.666 |
| SR-ATAD5 | 0.306 | SR-HSE | 0.089 |
| SR-MMP | 0.01 | SR-p53 | 0.031 |
Similar covalent drugs
No similar covalent drugs found for this compound.