Compound information
- Natural Products
- ZC770218
- Molecular Formula
- C12H19N3O2
- Molecular Weight
- 237.147726848 g/mol
- Structure
-
- IUPAC Name
- tert-butyl (3R)-3-pyrazol-1-ylpyrrolidine-1-carboxylate
- InChI
- InChI=1S/C12H19N3O2/c1-12(2,3)17-11(16)14-8-5-10(9-14)15-7-4-6-13-15/h4,6-7,10H,5,8-9H2,1-3H3/t10-/m1/s1
- InChI Key
- LZSHUYYAHVGCGT-SNVBAGLBSA-N
- SMILES
- CC(C)(C)OC(=O)N1CC[C@@H](n2cccn2)C1
- Source
- ZINC000079066184
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 47.36 Å2 | LogP | 1.797 |
| LogS | -1.03 | LogD | 2.205 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.815 | Pgp substrate | 0.031 |
| HIA | 0.965 | F20 % | 0.995 |
| F30 % | 0.96 | Caco-2 | -4.51 |
| MDCK | -4.897 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.995 | PPB | 46.717 |
| VD | 0.771 | Fu | 0.215 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.133 | CYP1A2 substrate | 0.363 |
| CYP2A6 substrate | 0.743 | CYP2B6 substrate | 0.591 |
| CYP2C19 inhibitor | 0.351 | CYP2C19 substrate | 0.668 |
| CYP2C8 substrate | 0.48 | CYP2C9 inhibitor | 0.032 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.005 |
| CYP2D6 substrate | 0.941 | CYP2E1 substrate | 0.9 |
| CYP3A4 inhibitor | 0.024 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.66 | CL | 7.35 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.019 | Hepatotoxicity | 0.988 |
| Mutagenicity | 0.014 | Rat Oral Acute Toxicity | 0.764 |
| FDAMDD | 0.28 | Skin Sensitization | 0.021 |
| Carcinogenicity | 0.879 | Eye Corrosion | 0.045 |
| Eye Irritation | 0.406 | Respiratory Toxicity | 0.668 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.58 | IGC50 | 1.84 |
| LC50FM | 2.682 | LC50DM | 2.718 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.363 | NR-AR-LBD | 0.23 |
| NR-AhR | 0.037 | NR-Aromatase | 0.024 |
| NR-ER | 0.232 | NR-ER-LBD | 0.318 |
| NR-PPAR-gamma | 0.127 | SR-ARE | 0.072 |
| SR-ATAD5 | 0.272 | SR-HSE | 0.069 |
| SR-MMP | 0.008 | SR-p53 | 0.026 |
Similar covalent drugs
No similar covalent drugs found for this compound.