Compound information
- Natural Products
- ZC1162358
- Molecular Formula
- C15H17N3O
- Molecular Weight
- 255.137162164 g/mol
- Structure
-
- IUPAC Name
- (1R)-2,2-dimethyl-N-(1-phenylpyrazol-4-yl)cyclopropanecarboxamide
- InChI
- InChI=1S/C15H17N3O/c1-15(2)8-13(15)14(19)17-11-9-16-18(10-11)12-6-4-3-5-7-12/h3-7,9-10,13H,8H2,1-2H3,(H,17,19)/t13-/m0/s1
- InChI Key
- VIVCZLJLXUHMFB-ZDUSSCGKSA-N
- SMILES
- CC1(C)C[C@H]1C(=O)Nc1cnn(-c2ccccc2)c1
- Source
- ZINC000161574782
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 3 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 46.92 Å2 | LogP | 3.033 |
| LogS | -3.652 | LogD | 3.665 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.152 | Pgp substrate | 0.021 |
| HIA | 0.966 | F20 % | 0.985 |
| F30 % | 0.951 | Caco-2 | -4.618 |
| MDCK | -5.06 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.474 | PPB | 75.426 |
| VD | 1.287 | Fu | 1.235 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.995 | CYP1A2 substrate | 0.693 |
| CYP2A6 substrate | 0.804 | CYP2B6 substrate | 0.74 |
| CYP2C19 inhibitor | 0.762 | CYP2C19 substrate | 0.844 |
| CYP2C8 substrate | 0.7 | CYP2C9 inhibitor | 0.848 |
| CYP2C9 substrate | 0.996 | CYP2D6 inhibitor | 0.334 |
| CYP2D6 substrate | 0.68 | CYP2E1 substrate | 0.944 |
| CYP3A4 inhibitor | 0.088 | CYP3A4 substrate | 0.663 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.208 | CL | 9.674 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.013 | Hepatotoxicity | 0.237 |
| Mutagenicity | 0.018 | Rat Oral Acute Toxicity | 0.054 |
| FDAMDD | 0.464 | Skin Sensitization | 0.954 |
| Carcinogenicity | 0.104 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.426 | Respiratory Toxicity | 0.238 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.187 | IGC50 | 3.467 |
| LC50FM | 4.759 | LC50DM | 4.938 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.261 | NR-AR-LBD | 0.211 |
| NR-AhR | 0.721 | NR-Aromatase | 0.552 |
| NR-ER | 0.666 | NR-ER-LBD | 0.454 |
| NR-PPAR-gamma | 0.558 | SR-ARE | 0.507 |
| SR-ATAD5 | 0.499 | SR-HSE | 0.071 |
| SR-MMP | 0.654 | SR-p53 | 0.163 |
Similar covalent drugs
No similar covalent drugs found for this compound.