Compound information
- Natural Products
- ZC793527
- Molecular Formula
- C15H20N2O2
- Molecular Weight
- 260.15247788 g/mol
- Structure
-
- IUPAC Name
- benzyl (3S)-3-(cyclopropylamino)pyrrolidine-1-carboxylate
- InChI
- InChI=1S/C15H20N2O2/c18-15(19-11-12-4-2-1-3-5-12)17-9-8-14(10-17)16-13-6-7-13/h1-5,13-14,16H,6-11H2/t14-/m0/s1
- InChI Key
- YWSIGOBNYJLYHD-AWEZNQCLSA-N
- SMILES
- O=C(OCc1ccccc1)N1CC[C@H](NC2CC2)C1
- Source
- ZINC000079437259
Warheads
- Cyclopropane
-
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 3 |
| Heteroatom Count | 4 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 41.57 Å2 | LogP | 2.632 |
| LogS | -2.596 | LogD | 2.365 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.062 | Pgp substrate | 0.995 |
| HIA | 0.967 | F20 % | 0.994 |
| F30 % | 0.374 | Caco-2 | -4.632 |
| MDCK | -4.992 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.166 | PPB | 56.824 |
| VD | 2.023 | Fu | 0.2 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.556 | CYP1A2 substrate | 0.676 |
| CYP2A6 substrate | 0.718 | CYP2B6 substrate | 0.708 |
| CYP2C19 inhibitor | 0.574 | CYP2C19 substrate | 0.752 |
| CYP2C8 substrate | 0.647 | CYP2C9 inhibitor | 0.094 |
| CYP2C9 substrate | 0.426 | CYP2D6 inhibitor | 0.293 |
| CYP2D6 substrate | 0.994 | CYP2E1 substrate | 0.234 |
| CYP3A4 inhibitor | 0.14 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.156 | CL | 5.666 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.177 | Hepatotoxicity | 0.973 |
| Mutagenicity | 0.012 | Rat Oral Acute Toxicity | 0.506 |
| FDAMDD | 0.739 | Skin Sensitization | 0.85 |
| Carcinogenicity | 0.105 | Eye Corrosion | 0.153 |
| Eye Irritation | 0.596 | Respiratory Toxicity | 0.864 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.109 | IGC50 | 2.741 |
| LC50FM | 1.825 | LC50DM | -1.344 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.478 | NR-AR-LBD | 0.194 |
| NR-AhR | 0.005 | NR-Aromatase | 0.022 |
| NR-ER | 0.298 | NR-ER-LBD | 0.367 |
| NR-PPAR-gamma | 0.168 | SR-ARE | 0.071 |
| SR-ATAD5 | 0.327 | SR-HSE | 0.181 |
| SR-MMP | 0.008 | SR-p53 | 0.021 |
Similar covalent drugs
No similar covalent drugs found for this compound.