Compound information
- Natural Products
- ZC638380
- Molecular Formula
- C15H20N2O3
- Molecular Weight
- 276.1473925 g/mol
- Structure
-
- IUPAC Name
- benzyl (3S)-3-(oxetan-3-ylamino)pyrrolidine-1-carboxylate
- InChI
- InChI=1S/C15H20N2O3/c18-15(20-9-12-4-2-1-3-5-12)17-7-6-13(8-17)16-14-10-19-11-14/h1-5,13-14,16H,6-11H2/t13-/m0/s1
- InChI Key
- ZLFLPXLSIFBWSV-ZDUSSCGKSA-N
- SMILES
- O=C(OCc1ccccc1)N1CC[C@H](NC2COC2)C1
- Source
- ZINC000071792069
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 50.8 Å2 | LogP | 1.497 |
| LogS | -1.881 | LogD | 1.68 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.09 | Pgp substrate | 0.986 |
| HIA | 0.968 | F20 % | 0.993 |
| F30 % | 0.648 | Caco-2 | -4.556 |
| MDCK | -4.725 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.52 | PPB | 71.171 |
| VD | 1.806 | Fu | 0.22 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.431 | CYP1A2 substrate | 0.709 |
| CYP2A6 substrate | 0.804 | CYP2B6 substrate | 0.769 |
| CYP2C19 inhibitor | 0.565 | CYP2C19 substrate | 0.726 |
| CYP2C8 substrate | 0.651 | CYP2C9 inhibitor | 0.27 |
| CYP2C9 substrate | 0.05 | CYP2D6 inhibitor | 0.364 |
| CYP2D6 substrate | 0.995 | CYP2E1 substrate | 0.156 |
| CYP3A4 inhibitor | 0.173 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.248 | CL | 3.848 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.28 | Hepatotoxicity | 0.994 |
| Mutagenicity | 0.036 | Rat Oral Acute Toxicity | 0.401 |
| FDAMDD | 0.544 | Skin Sensitization | 0.489 |
| Carcinogenicity | 0.594 | Eye Corrosion | 0.027 |
| Eye Irritation | 0.555 | Respiratory Toxicity | 0.715 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.038 | IGC50 | 2.532 |
| LC50FM | 2.396 | LC50DM | -1.642 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.446 | NR-AR-LBD | 0.201 |
| NR-AhR | 0.004 | NR-Aromatase | 0.023 |
| NR-ER | 0.271 | NR-ER-LBD | 0.362 |
| NR-PPAR-gamma | 0.146 | SR-ARE | 0.087 |
| SR-ATAD5 | 0.326 | SR-HSE | 0.16 |
| SR-MMP | 0.007 | SR-p53 | 0.02 |
Similar covalent drugs
No similar covalent drugs found for this compound.