Compound information
- Natural Products
- ZC1150116
- Molecular Formula
- C15H17N3O
- Molecular Weight
- 255.137162164 g/mol
- Structure
-
- IUPAC Name
- (1S)-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-/m1/s1
- InChI Key
- VIVCZLJLXUHMFB-CYBMUJFWSA-N
- SMILES
- CC1(C)C[C@@H]1C(=O)Nc1cnn(-c2ccccc2)c1
- Source
- ZINC000119943536
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 | 3.004 |
| LogS | -3.463 | LogD | 3.596 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.29 | Pgp substrate | 0.035 |
| HIA | 0.966 | F20 % | 0.979 |
| F30 % | 0.942 | Caco-2 | -4.87 |
| MDCK | -5.313 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.382 | PPB | 93.051 |
| VD | 1.335 | Fu | 1.624 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.995 | CYP1A2 substrate | 0.71 |
| CYP2A6 substrate | 0.828 | CYP2B6 substrate | 0.805 |
| CYP2C19 inhibitor | 0.524 | CYP2C19 substrate | 0.952 |
| CYP2C8 substrate | 0.78 | CYP2C9 inhibitor | 0.978 |
| CYP2C9 substrate | 0.998 | CYP2D6 inhibitor | 0.024 |
| CYP2D6 substrate | 0.859 | CYP2E1 substrate | 0.766 |
| CYP3A4 inhibitor | 0.02 | CYP3A4 substrate | 0.904 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.185 | CL | 10.814 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.014 | Hepatotoxicity | 0.468 |
| Mutagenicity | 0.017 | Rat Oral Acute Toxicity | 0.067 |
| FDAMDD | 0.472 | Skin Sensitization | 0.971 |
| Carcinogenicity | 0.417 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.617 | Respiratory Toxicity | 0.508 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.779 | IGC50 | 3.745 |
| LC50FM | 4.95 | LC50DM | 4.962 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.279 | NR-AR-LBD | 0.201 |
| NR-AhR | 0.751 | NR-Aromatase | 0.607 |
| NR-ER | 0.785 | NR-ER-LBD | 0.514 |
| NR-PPAR-gamma | 0.683 | SR-ARE | 0.569 |
| SR-ATAD5 | 0.643 | SR-HSE | 0.151 |
| SR-MMP | 0.9 | SR-p53 | 0.432 |
Similar covalent drugs
No similar covalent drugs found for this compound.