Compound information
- Natural Products
- ZC320862
- Molecular Formula
- C14H17ClN2O3
- Molecular Weight
- 296.092770084 g/mol
- Structure
-
- IUPAC Name
- benzyl (3R)-3-[(2-chloroacetyl)amino]pyrrolidine-1-carboxylate
- InChI
- InChI=1S/C14H17ClN2O3/c15-8-13(18)16-12-6-7-17(9-12)14(19)20-10-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,16,18)/t12-/m1/s1
- InChI Key
- TXAFAKTYRPGJMT-GFCCVEGCSA-N
- SMILES
- O=C(CCl)N[C@@H]1CCN(C(=O)OCc2ccccc2)C1
- Source
- ZINC000079392607
Warheads
- Halohydrocarbon
-
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 58.64 Å2 | LogP | 1.759 |
| LogS | -2.973 | LogD | 1.434 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.467 | Pgp substrate | 0.394 |
| HIA | 0.966 | F20 % | 0.982 |
| F30 % | 0.322 | Caco-2 | -4.535 |
| MDCK | -4.707 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.258 | PPB | 68.161 |
| VD | 2.028 | Fu | 0.49 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.954 | CYP1A2 substrate | 0.62 |
| CYP2A6 substrate | 0.682 | CYP2B6 substrate | 0.611 |
| CYP2C19 inhibitor | 0.666 | CYP2C19 substrate | 0.721 |
| CYP2C8 substrate | 0.696 | CYP2C9 inhibitor | 0.178 |
| CYP2C9 substrate | 0.889 | CYP2D6 inhibitor | 0.004 |
| CYP2D6 substrate | 0.449 | CYP2E1 substrate | 0.463 |
| CYP3A4 inhibitor | 0.373 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.719 | CL | 6.236 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.046 | Hepatotoxicity | 0.994 |
| Mutagenicity | 0.782 | Rat Oral Acute Toxicity | 0.647 |
| FDAMDD | 0.363 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.259 | Eye Corrosion | 0.597 |
| Eye Irritation | 0.76 | Respiratory Toxicity | 0.945 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.254 | IGC50 | 2.842 |
| LC50FM | 3.218 | LC50DM | 4.922 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.299 | NR-AR-LBD | 0.348 |
| NR-AhR | 0.005 | NR-Aromatase | 0.018 |
| NR-ER | 0.277 | NR-ER-LBD | 0.359 |
| NR-PPAR-gamma | 0.413 | SR-ARE | 0.958 |
| SR-ATAD5 | 0.732 | SR-HSE | 0.728 |
| SR-MMP | 0.007 | SR-p53 | 0.567 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.