Compound information
- Natural Products
- ZC470182
- Molecular Formula
- C13H18N2O4
- Molecular Weight
- 266.126657056 g/mol
- Structure
-
- IUPAC Name
- (2R)-5-amino-2-(benzyloxycarbonylamino)pentanoic acid
- InChI
- InChI=1S/C13H18N2O4/c14-8-4-7-11(12(16)17)15-13(18)19-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9,14H2,(H,15,18)(H,16,17)/t11-/m1/s1
- InChI Key
- ZYGRWJVRLNJIMR-LLVKDONJSA-N
- SMILES
- NCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)O
- Source
- ZINC000002560787
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 1 |
| Heteroatom Count | 6 | Rotatable Bond Count | 7 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 101.65 Å2 | LogP | -0.599 |
| LogS | -0.961 | LogD | -0.438 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.003 | Pgp substrate | 0.536 |
| HIA | 0.769 | F20 % | 0.994 |
| F30 % | 0.86 | Caco-2 | -6.394 |
| MDCK | -5.898 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.69 | PPB | 45.809 |
| VD | 0.49 | Fu | 0.083 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.004 | CYP1A2 substrate | 0.574 |
| CYP2A6 substrate | 0.39 | CYP2B6 substrate | 0.488 |
| CYP2C19 inhibitor | 0.011 | CYP2C19 substrate | 0.481 |
| CYP2C8 substrate | 0.563 | CYP2C9 inhibitor | 0.027 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.027 |
| CYP2D6 substrate | 0.25 | CYP2E1 substrate | 0.332 |
| CYP3A4 inhibitor | 0.027 | CYP3A4 substrate | 0.553 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.886 | CL | 1.237 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.009 | Hepatotoxicity | 0.055 |
| Mutagenicity | 0.13 | Rat Oral Acute Toxicity | 0.07 |
| FDAMDD | 0.03 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.004 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.013 | Respiratory Toxicity | 0.019 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.557 | IGC50 | 1.972 |
| LC50FM | 3.184 | LC50DM | 4.456 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.435 | NR-AR-LBD | 0.341 |
| NR-AhR | 0.003 | NR-Aromatase | 0.029 |
| NR-ER | 0.346 | NR-ER-LBD | 0.329 |
| NR-PPAR-gamma | 0.44 | SR-ARE | 0.043 |
| SR-ATAD5 | 0.262 | SR-HSE | 0.086 |
| SR-MMP | 0.008 | SR-p53 | 0.027 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.