Compound information
- Natural Products
- ZC130770
- Molecular Formula
- C12H17N3O4
- Molecular Weight
- 267.121906024 g/mol
- Structure
-
- IUPAC Name
- 1-tert-butoxycarbonyl-3-pyrazol-1-yl-azetidine-3-carboxylic acid
- InChI
- InChI=1S/C12H17N3O4/c1-11(2,3)19-10(18)14-7-12(8-14,9(16)17)15-6-4-5-13-15/h4-6H,7-8H2,1-3H3,(H,16,17)
- InChI Key
- ASQUWBDMAALGJH-UHFFFAOYSA-N
- SMILES
- CC(C)(C)OC(=O)N1CC(C(=O)O)(n2cccn2)C1
- Source
- ZINC001082811435
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 84.66 Å2 | LogP | 0.286 |
| LogS | -0.653 | LogD | 0.465 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.008 | Pgp substrate | 0.024 |
| HIA | 0.484 | F20 % | 0.131 |
| F30 % | 0.344 | Caco-2 | -5.553 |
| MDCK | -5.585 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.771 | PPB | 42.975 |
| VD | 0.367 | Fu | 0.255 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.298 |
| CYP2A6 substrate | 0.332 | CYP2B6 substrate | 0.533 |
| CYP2C19 inhibitor | 0.022 | CYP2C19 substrate | 0.256 |
| CYP2C8 substrate | 0.335 | CYP2C9 inhibitor | 0.006 |
| CYP2C9 substrate | 0.311 | CYP2D6 inhibitor | 0.004 |
| CYP2D6 substrate | 0.193 | CYP2E1 substrate | 0.258 |
| CYP3A4 inhibitor | 0.002 | CYP3A4 substrate | 0.395 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.795 | CL | 1.26 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.0 | Hepatotoxicity | 0.486 |
| Mutagenicity | 0.142 | Rat Oral Acute Toxicity | 0.401 |
| FDAMDD | 0.039 | Skin Sensitization | 0.003 |
| Carcinogenicity | 0.172 | Eye Corrosion | 0.009 |
| Eye Irritation | 0.099 | Respiratory Toxicity | 0.027 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.385 | IGC50 | 1.946 |
| LC50FM | 1.763 | LC50DM | 2.962 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.416 | NR-AR-LBD | 0.317 |
| NR-AhR | 0.138 | NR-Aromatase | 0.017 |
| NR-ER | 0.256 | NR-ER-LBD | 0.386 |
| NR-PPAR-gamma | 0.275 | SR-ARE | 0.067 |
| SR-ATAD5 | 0.366 | SR-HSE | 0.079 |
| SR-MMP | 0.011 | SR-p53 | 0.032 |
Similar covalent drugs
No similar covalent drugs found for this compound.