Compound information
- Natural Products
- ZC276206
- Molecular Formula
- C11H17N3O2
- Molecular Weight
- 223.132076784 g/mol
- Structure
-
- IUPAC Name
- tert-butyl 3-pyrazol-1-ylazetidine-1-carboxylate
- InChI
- InChI=1S/C11H17N3O2/c1-11(2,3)16-10(15)13-7-9(8-13)14-6-4-5-12-14/h4-6,9H,7-8H2,1-3H3
- InChI Key
- RSLOPVJCESONOY-UHFFFAOYSA-N
- SMILES
- CC(C)(C)OC(=O)N1CC(n2cccn2)C1
- Source
- ZINC000066309015
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | 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 | 1.507 |
| LogS | -1.119 | LogD | 2.131 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.706 | Pgp substrate | 0.073 |
| HIA | 0.96 | F20 % | 0.946 |
| F30 % | 0.273 | Caco-2 | -4.457 |
| MDCK | -4.665 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.996 | PPB | 51.819 |
| VD | 1.13 | Fu | 0.192 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.009 | CYP1A2 substrate | 0.402 |
| CYP2A6 substrate | 0.652 | CYP2B6 substrate | 0.645 |
| CYP2C19 inhibitor | 0.604 | CYP2C19 substrate | 0.604 |
| CYP2C8 substrate | 0.455 | CYP2C9 inhibitor | 0.096 |
| CYP2C9 substrate | 0.222 | CYP2D6 inhibitor | 0.003 |
| CYP2D6 substrate | 0.769 | CYP2E1 substrate | 0.442 |
| CYP3A4 inhibitor | 0.008 | CYP3A4 substrate | 0.973 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.599 | CL | 7.956 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.037 | Hepatotoxicity | 0.991 |
| Mutagenicity | 0.007 | Rat Oral Acute Toxicity | 0.29 |
| FDAMDD | 0.181 | Skin Sensitization | 0.025 |
| Carcinogenicity | 0.965 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.209 | Respiratory Toxicity | 0.683 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.659 | IGC50 | 1.912 |
| LC50FM | 2.389 | LC50DM | 2.399 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.383 | NR-AR-LBD | 0.23 |
| NR-AhR | 0.174 | NR-Aromatase | 0.022 |
| NR-ER | 0.253 | NR-ER-LBD | 0.315 |
| NR-PPAR-gamma | 0.133 | SR-ARE | 0.535 |
| SR-ATAD5 | 0.293 | SR-HSE | 0.135 |
| SR-MMP | 0.008 | SR-p53 | 0.018 |
Similar covalent drugs
No similar covalent drugs found for this compound.