Compound information
- Natural Products
- ZC83329
- Molecular Formula
- C11H16N4O
- Molecular Weight
- 220.132411132 g/mol
- Structure
-
- IUPAC Name
- N-[(3R)-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-/m1/s1
- InChI Key
- WCONYLBJNKDVMJ-SECBINFHSA-N
- SMILES
- C=CC(=O)N[C@@H]1CCN(c2cnn(C)c2)C1
- Source
- ZINC001353215417
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 | 0.661 |
| LogS | -0.966 | LogD | 0.765 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.017 | Pgp substrate | 0.982 |
| HIA | 0.963 | F20 % | 0.993 |
| F30 % | 0.855 | Caco-2 | -4.857 |
| MDCK | -4.733 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.993 | PPB | 54.385 |
| VD | 0.987 | Fu | 0.055 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.139 | CYP1A2 substrate | 0.528 |
| CYP2A6 substrate | 0.666 | CYP2B6 substrate | 0.547 |
| CYP2C19 inhibitor | 0.024 | CYP2C19 substrate | 0.66 |
| CYP2C8 substrate | 0.535 | CYP2C9 inhibitor | 0.008 |
| CYP2C9 substrate | 0.997 | CYP2D6 inhibitor | 0.001 |
| CYP2D6 substrate | 0.991 | CYP2E1 substrate | 0.815 |
| CYP3A4 inhibitor | 0.008 | CYP3A4 substrate | 0.951 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.602 | CL | 7.155 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.004 | Hepatotoxicity | 0.977 |
| Mutagenicity | 0.038 | Rat Oral Acute Toxicity | 0.449 |
| FDAMDD | 0.633 | Skin Sensitization | 0.996 |
| Carcinogenicity | 0.4 | Eye Corrosion | 0.194 |
| Eye Irritation | 0.809 | Respiratory Toxicity | 0.566 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.003 | IGC50 | 1.758 |
| LC50FM | 0.29 | LC50DM | 0.384 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.144 | NR-AR-LBD | 0.244 |
| NR-AhR | 0.006 | NR-Aromatase | 0.02 |
| NR-ER | 0.257 | NR-ER-LBD | 0.284 |
| NR-PPAR-gamma | 0.234 | SR-ARE | 0.201 |
| SR-ATAD5 | 0.352 | SR-HSE | 0.076 |
| SR-MMP | 0.007 | SR-p53 | 0.021 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.