Compound information
- Natural Products
- ZC79889
- Molecular Formula
- C11H16N4O
- Molecular Weight
- 220.132411132 g/mol
- Structure
-
- IUPAC Name
- N-[(3S)-1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]prop-2-enamide
- InChI
- InChI=1S/C11H16N4O/c1-3-11(16)13-9-4-5-15(7-9)10-6-12-14(2)8-10/h3,6,8-9H,1,4-5,7H2,2H3,(H,13,16)/t9-/m0/s1
- InChI Key
- WCONYLBJNKDVMJ-VIFPVBQESA-N
- SMILES
- C=CC(=O)N[C@H]1CCN(c2cnn(C)c2)C1
- Source
- ZINC001353215418
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | 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 | 0.546 |
| LogS | -0.915 | LogD | 0.796 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.014 | Pgp substrate | 0.963 |
| HIA | 0.961 | F20 % | 0.992 |
| F30 % | 0.906 | Caco-2 | -4.973 |
| MDCK | -4.807 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.983 | PPB | 74.854 |
| VD | 0.846 | Fu | 0.086 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.1 | CYP1A2 substrate | 0.532 |
| CYP2A6 substrate | 0.724 | CYP2B6 substrate | 0.579 |
| CYP2C19 inhibitor | 0.024 | CYP2C19 substrate | 0.843 |
| CYP2C8 substrate | 0.578 | CYP2C9 inhibitor | 0.005 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.001 |
| CYP2D6 substrate | 0.997 | CYP2E1 substrate | 0.732 |
| CYP3A4 inhibitor | 0.008 | CYP3A4 substrate | 0.994 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.685 | CL | 7.257 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.005 | Hepatotoxicity | 0.983 |
| Mutagenicity | 0.023 | Rat Oral Acute Toxicity | 0.389 |
| FDAMDD | 0.66 | Skin Sensitization | 0.993 |
| Carcinogenicity | 0.65 | Eye Corrosion | 0.674 |
| Eye Irritation | 0.869 | Respiratory Toxicity | 0.672 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.155 | IGC50 | 1.585 |
| LC50FM | -2.31 | LC50DM | -0.473 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.107 | NR-AR-LBD | 0.195 |
| NR-AhR | 0.005 | NR-Aromatase | 0.022 |
| NR-ER | 0.23 | NR-ER-LBD | 0.294 |
| NR-PPAR-gamma | 0.236 | SR-ARE | 0.208 |
| SR-ATAD5 | 0.49 | SR-HSE | 0.084 |
| SR-MMP | 0.007 | SR-p53 | 0.019 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.