Compound information
- Natural Products
- ZC644327
- Molecular Formula
- C14H18N2O4
- Molecular Weight
- 278.126657056 g/mol
- Structure
-
- IUPAC Name
- 2-[(3S)-3-(benzyloxycarbonylamino)pyrrolidin-1-yl]acetic acid
- InChI
- InChI=1S/C14H18N2O4/c17-13(18)9-16-7-6-12(8-16)15-14(19)20-10-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,15,19)(H,17,18)/t12-/m0/s1
- InChI Key
- DNOJLTMLFHMZQF-LBPRGKRZSA-N
- SMILES
- O=C(O)CN1CC[C@H](NC(=O)OCc2ccccc2)C1
- Source
- ZINC000079413560
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 78.87 Å2 | LogP | -0.877 |
| LogS | -1.751 | LogD | 0.355 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.003 | Pgp substrate | 0.027 |
| HIA | 0.0 | F20 % | 0.92 |
| F30 % | 0.031 | Caco-2 | -5.833 |
| MDCK | -4.872 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.04 | PPB | 59.55 |
| VD | 0.705 | Fu | 0.152 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.028 | CYP1A2 substrate | 0.628 |
| CYP2A6 substrate | 0.762 | CYP2B6 substrate | 0.734 |
| CYP2C19 inhibitor | 0.037 | CYP2C19 substrate | 0.751 |
| CYP2C8 substrate | 0.811 | CYP2C9 inhibitor | 0.059 |
| CYP2C9 substrate | 0.877 | CYP2D6 inhibitor | 0.189 |
| CYP2D6 substrate | 0.992 | CYP2E1 substrate | 0.168 |
| CYP3A4 inhibitor | 0.042 | CYP3A4 substrate | 0.985 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.868 | CL | 5.65 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.006 | Hepatotoxicity | 0.625 |
| Mutagenicity | 0.034 | Rat Oral Acute Toxicity | 0.084 |
| FDAMDD | 0.141 | Skin Sensitization | 0.644 |
| Carcinogenicity | 0.023 | Eye Corrosion | 0.012 |
| Eye Irritation | 0.634 | Respiratory Toxicity | 0.352 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.14 | IGC50 | 1.942 |
| LC50FM | 3.016 | LC50DM | 2.977 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.378 | NR-AR-LBD | 0.293 |
| NR-AhR | 0.003 | NR-Aromatase | 0.021 |
| NR-ER | 0.331 | NR-ER-LBD | 0.304 |
| NR-PPAR-gamma | 0.218 | SR-ARE | 0.044 |
| SR-ATAD5 | 0.266 | SR-HSE | 0.097 |
| SR-MMP | 0.007 | SR-p53 | 0.02 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.