Compound information
- Natural Products
- ZC322725
- Molecular Formula
- C14H17ClN2O3
- Molecular Weight
- 296.092770084 g/mol
- Structure
-
- IUPAC Name
- benzyl (3S)-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-/m0/s1
- InChI Key
- TXAFAKTYRPGJMT-LBPRGKRZSA-N
- SMILES
- O=C(CCl)N[C@H]1CCN(C(=O)OCc2ccccc2)C1
- Source
- ZINC000079392606
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 | 1.699 |
| LogS | -2.926 | LogD | 1.484 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.055 | Pgp substrate | 0.793 |
| HIA | 0.964 | F20 % | 0.988 |
| F30 % | 0.328 | Caco-2 | -4.699 |
| MDCK | -4.734 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.343 | PPB | 77.635 |
| VD | 1.472 | Fu | 0.513 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.992 | CYP1A2 substrate | 0.569 |
| CYP2A6 substrate | 0.587 | CYP2B6 substrate | 0.593 |
| CYP2C19 inhibitor | 0.564 | CYP2C19 substrate | 0.793 |
| CYP2C8 substrate | 0.727 | CYP2C9 inhibitor | 0.276 |
| CYP2C9 substrate | 0.998 | CYP2D6 inhibitor | 0.004 |
| CYP2D6 substrate | 0.698 | CYP2E1 substrate | 0.312 |
| CYP3A4 inhibitor | 0.375 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.747 | CL | 6.882 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.069 | Hepatotoxicity | 0.995 |
| Mutagenicity | 0.826 | Rat Oral Acute Toxicity | 0.521 |
| FDAMDD | 0.489 | Skin Sensitization | 0.996 |
| Carcinogenicity | 0.359 | Eye Corrosion | 0.906 |
| Eye Irritation | 0.592 | Respiratory Toxicity | 0.927 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.371 | IGC50 | 2.935 |
| LC50FM | 2.742 | LC50DM | 3.275 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.269 | NR-AR-LBD | 0.385 |
| NR-AhR | 0.004 | NR-Aromatase | 0.021 |
| NR-ER | 0.238 | NR-ER-LBD | 0.393 |
| NR-PPAR-gamma | 0.426 | SR-ARE | 0.959 |
| SR-ATAD5 | 0.79 | SR-HSE | 0.518 |
| SR-MMP | 0.007 | SR-p53 | 0.81 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.