Compound information
- Natural Products
- ZC464459
- Molecular Formula
- C13H18N2O4
- Molecular Weight
- 266.126657056 g/mol
- Structure
-
- IUPAC Name
- (2S)-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-/m0/s1
- InChI Key
- ZYGRWJVRLNJIMR-NSHDSACASA-N
- SMILES
- NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)O
- Source
- ZINC000002390906
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 | -0.645 |
| LogS | -1.61 | LogD | -0.467 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.0 | Pgp substrate | 0.016 |
| HIA | 0.02 | F20 % | 0.979 |
| F30 % | 0.274 | Caco-2 | -6.404 |
| MDCK | -5.791 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.972 | PPB | 60.022 |
| VD | 0.564 | Fu | 0.145 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.005 | CYP1A2 substrate | 0.718 |
| CYP2A6 substrate | 0.465 | CYP2B6 substrate | 0.504 |
| CYP2C19 inhibitor | 0.046 | CYP2C19 substrate | 0.826 |
| CYP2C8 substrate | 0.747 | CYP2C9 inhibitor | 0.041 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.035 |
| CYP2D6 substrate | 0.671 | CYP2E1 substrate | 0.297 |
| CYP3A4 inhibitor | 0.018 | CYP3A4 substrate | 0.736 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.822 | CL | 1.779 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.003 | Hepatotoxicity | 0.242 |
| Mutagenicity | 0.046 | Rat Oral Acute Toxicity | 0.069 |
| FDAMDD | 0.037 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.006 | Eye Corrosion | 0.008 |
| Eye Irritation | 0.016 | Respiratory Toxicity | 0.017 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.293 | IGC50 | 1.797 |
| LC50FM | 3.199 | LC50DM | 4.454 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.304 | NR-AR-LBD | 0.285 |
| NR-AhR | 0.003 | NR-Aromatase | 0.043 |
| NR-ER | 0.312 | NR-ER-LBD | 0.323 |
| NR-PPAR-gamma | 0.469 | SR-ARE | 0.038 |
| SR-ATAD5 | 0.309 | SR-HSE | 0.103 |
| SR-MMP | 0.008 | SR-p53 | 0.021 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.