Compound information
- Natural Products
- ZC645147
- Molecular Formula
- C14H18N2O4
- Molecular Weight
- 278.126657056 g/mol
- Structure
-
- IUPAC Name
- 2-[(3R)-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-/m1/s1
- InChI Key
- DNOJLTMLFHMZQF-GFCCVEGCSA-N
- SMILES
- O=C(O)CN1CC[C@@H](NC(=O)OCc2ccccc2)C1
- Source
- ZINC000079413549
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 | -0.924 |
| LogS | -1.612 | LogD | 0.408 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.006 | Pgp substrate | 0.027 |
| HIA | 0.003 | F20 % | 0.961 |
| F30 % | 0.03 | Caco-2 | -5.849 |
| MDCK | -5.133 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.047 | PPB | 54.217 |
| VD | 0.925 | Fu | 0.125 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.049 | CYP1A2 substrate | 0.604 |
| CYP2A6 substrate | 0.735 | CYP2B6 substrate | 0.681 |
| CYP2C19 inhibitor | 0.037 | CYP2C19 substrate | 0.635 |
| CYP2C8 substrate | 0.731 | CYP2C9 inhibitor | 0.059 |
| CYP2C9 substrate | 0.521 | CYP2D6 inhibitor | 0.068 |
| CYP2D6 substrate | 0.953 | CYP2E1 substrate | 0.213 |
| CYP3A4 inhibitor | 0.059 | CYP3A4 substrate | 0.908 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.805 | CL | 5.055 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.008 | Hepatotoxicity | 0.675 |
| Mutagenicity | 0.106 | Rat Oral Acute Toxicity | 0.11 |
| FDAMDD | 0.126 | Skin Sensitization | 0.871 |
| Carcinogenicity | 0.037 | Eye Corrosion | 0.006 |
| Eye Irritation | 0.674 | Respiratory Toxicity | 0.286 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.307 | IGC50 | 1.924 |
| LC50FM | 2.985 | LC50DM | 3.791 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.42 | NR-AR-LBD | 0.323 |
| NR-AhR | 0.004 | NR-Aromatase | 0.02 |
| NR-ER | 0.351 | NR-ER-LBD | 0.33 |
| NR-PPAR-gamma | 0.204 | SR-ARE | 0.054 |
| SR-ATAD5 | 0.246 | SR-HSE | 0.102 |
| SR-MMP | 0.007 | SR-p53 | 0.043 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.