Compound information
- Natural Products
- ZC807500
- Molecular Formula
- C15H20N2O2
- Molecular Weight
- 260.15247788 g/mol
- Structure
-
- IUPAC Name
- benzyl (3R)-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-/m1/s1
- InChI Key
- YWSIGOBNYJLYHD-CQSZACIVSA-N
- SMILES
- O=C(OCc1ccccc1)N1CC[C@@H](NC2CC2)C1
- Source
- ZINC000079437262
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 | 2.646 |
| LogS | -2.723 | LogD | 2.26 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.154 | Pgp substrate | 0.993 |
| HIA | 0.967 | F20 % | 0.995 |
| F30 % | 0.429 | Caco-2 | -4.611 |
| MDCK | -5.088 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.073 | PPB | 44.152 |
| VD | 2.876 | Fu | 0.172 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.446 | CYP1A2 substrate | 0.663 |
| CYP2A6 substrate | 0.736 | CYP2B6 substrate | 0.697 |
| CYP2C19 inhibitor | 0.59 | CYP2C19 substrate | 0.677 |
| CYP2C8 substrate | 0.556 | CYP2C9 inhibitor | 0.13 |
| CYP2C9 substrate | 0.105 | CYP2D6 inhibitor | 0.465 |
| CYP2D6 substrate | 0.974 | CYP2E1 substrate | 0.23 |
| CYP3A4 inhibitor | 0.402 | CYP3A4 substrate | 0.99 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.094 | CL | 5.085 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.118 | Hepatotoxicity | 0.959 |
| Mutagenicity | 0.008 | Rat Oral Acute Toxicity | 0.531 |
| FDAMDD | 0.743 | Skin Sensitization | 0.948 |
| Carcinogenicity | 0.027 | Eye Corrosion | 0.06 |
| Eye Irritation | 0.623 | Respiratory Toxicity | 0.867 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.053 | IGC50 | 2.654 |
| LC50FM | 2.826 | LC50DM | -0.183 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.497 | NR-AR-LBD | 0.206 |
| NR-AhR | 0.007 | NR-Aromatase | 0.023 |
| NR-ER | 0.34 | NR-ER-LBD | 0.368 |
| NR-PPAR-gamma | 0.148 | SR-ARE | 0.045 |
| SR-ATAD5 | 0.307 | SR-HSE | 0.214 |
| SR-MMP | 0.009 | SR-p53 | 0.047 |
Similar covalent drugs
No similar covalent drugs found for this compound.