Compound information
- Natural Products
- ZC640034
- Molecular Formula
- C15H20N2O3
- Molecular Weight
- 276.1473925 g/mol
- Structure
-
- IUPAC Name
- benzyl (3R)-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-/m1/s1
- InChI Key
- ZLFLPXLSIFBWSV-CYBMUJFWSA-N
- SMILES
- O=C(OCc1ccccc1)N1CC[C@@H](NC2COC2)C1
- Source
- ZINC000071792068
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 | 1.478 |
| LogS | -2.039 | LogD | 1.568 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.206 | Pgp substrate | 0.984 |
| HIA | 0.969 | F20 % | 0.993 |
| F30 % | 0.674 | Caco-2 | -4.519 |
| MDCK | -4.721 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.266 | PPB | 49.287 |
| VD | 2.523 | Fu | 0.193 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.28 | CYP1A2 substrate | 0.693 |
| CYP2A6 substrate | 0.79 | CYP2B6 substrate | 0.751 |
| CYP2C19 inhibitor | 0.532 | CYP2C19 substrate | 0.688 |
| CYP2C8 substrate | 0.572 | CYP2C9 inhibitor | 0.337 |
| CYP2C9 substrate | 0.04 | CYP2D6 inhibitor | 0.386 |
| CYP2D6 substrate | 0.976 | CYP2E1 substrate | 0.181 |
| CYP3A4 inhibitor | 0.371 | CYP3A4 substrate | 0.978 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.14 | CL | 3.475 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.241 | Hepatotoxicity | 0.992 |
| Mutagenicity | 0.02 | Rat Oral Acute Toxicity | 0.431 |
| FDAMDD | 0.55 | Skin Sensitization | 0.782 |
| Carcinogenicity | 0.269 | Eye Corrosion | 0.018 |
| Eye Irritation | 0.541 | Respiratory Toxicity | 0.678 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.011 | IGC50 | 2.399 |
| LC50FM | 2.93 | LC50DM | -0.816 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.469 | NR-AR-LBD | 0.211 |
| NR-AhR | 0.007 | NR-Aromatase | 0.023 |
| NR-ER | 0.296 | NR-ER-LBD | 0.365 |
| NR-PPAR-gamma | 0.134 | SR-ARE | 0.058 |
| SR-ATAD5 | 0.302 | SR-HSE | 0.185 |
| SR-MMP | 0.008 | SR-p53 | 0.046 |
Similar covalent drugs
No similar covalent drugs found for this compound.