Compound information
- Natural Products
- ZC183164
- Molecular Formula
- C7H13NO2
- Molecular Weight
- 143.094628656 g/mol
- Structure
-
- IUPAC Name
- tert-butyl aziridine-1-carboxylate
- InChI
- InChI=1S/C7H13NO2/c1-7(2,3)10-6(9)8-4-5-8/h4-5H2,1-3H3
- InChI Key
- VBYPJHLRWKGNAI-UHFFFAOYSA-N
- SMILES
- CC(C)(C)OC(=O)N1CC1
- Source
- ZINC000034770516
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 10 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 0 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 29.31 Å2 | LogP | 1.251 |
| LogS | -1.016 | LogD | 1.855 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.546 | Pgp substrate | 0.004 |
| HIA | 0.962 | F20 % | 0.955 |
| F30 % | 0.961 | Caco-2 | -4.35 |
| MDCK | -4.575 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.986 | PPB | 59.565 |
| VD | 1.481 | Fu | 0.141 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.014 | CYP1A2 substrate | 0.374 |
| CYP2A6 substrate | 0.646 | CYP2B6 substrate | 0.54 |
| CYP2C19 inhibitor | 0.386 | CYP2C19 substrate | 0.461 |
| CYP2C8 substrate | 0.464 | CYP2C9 inhibitor | 0.02 |
| CYP2C9 substrate | 0.198 | CYP2D6 inhibitor | 0.016 |
| CYP2D6 substrate | 0.267 | CYP2E1 substrate | 0.947 |
| CYP3A4 inhibitor | 0.001 | CYP3A4 substrate | 0.947 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.691 | CL | 8.325 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.011 | Hepatotoxicity | 0.995 |
| Mutagenicity | 0.423 | Rat Oral Acute Toxicity | 0.051 |
| FDAMDD | 0.036 | Skin Sensitization | 0.003 |
| Carcinogenicity | 0.994 | Eye Corrosion | 0.968 |
| Eye Irritation | 0.863 | Respiratory Toxicity | 0.141 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.162 | IGC50 | 2.017 |
| LC50FM | 2.214 | LC50DM | 2.286 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.283 | NR-AR-LBD | 0.233 |
| NR-AhR | 0.017 | NR-Aromatase | 0.028 |
| NR-ER | 0.239 | NR-ER-LBD | 0.344 |
| NR-PPAR-gamma | 0.127 | SR-ARE | 0.066 |
| SR-ATAD5 | 0.324 | SR-HSE | 0.076 |
| SR-MMP | 0.004 | SR-p53 | 0.012 |
Similar covalent drugs
No similar covalent drugs found for this compound.