Compound information
- Natural Products
- NACP172673
- Molecular Formula
- C13H18N2O4
- Molecular Weight
- 266.126657056 g/mol
- Structure
-
- IUPAC Name
- 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)
- InChI Key
- ZYGRWJVRLNJIMR-UHFFFAOYSA-N
- SMILES
- O=C(OCC=1C=CC=CC1)NC(C(=O)O)CCCN
- CAS
- 2640-58-6
- SuperClass
- Class
- SubClass
- Source
- CNP0119029
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 | -0.891 |
| LogS | -1.372 | LogD | -0.42 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.003 | Pgp substrate | 0.037 |
| HIA | 0.013 | F20 % | 0.989 |
| F30 % | 0.11 | Caco-2 | -6.393 |
| MDCK | -5.8 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.92 | PPB | 61.265 |
| VD | 0.437 | Fu | 0.159 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.002 | CYP1A2 substrate | 0.542 |
| CYP2A6 substrate | 0.446 | CYP2B6 substrate | 0.49 |
| CYP2C19 inhibitor | 0.009 | CYP2C19 substrate | 0.442 |
| CYP2C8 substrate | 0.547 | CYP2C9 inhibitor | 0.027 |
| CYP2C9 substrate | 0.091 | CYP2D6 inhibitor | 0.023 |
| CYP2D6 substrate | 0.176 | CYP2E1 substrate | 0.258 |
| CYP3A4 inhibitor | 0.03 | CYP3A4 substrate | 0.115 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.84 | CL | 1.602 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.007 | Hepatotoxicity | 0.081 |
| Mutagenicity | 0.049 | Rat Oral Acute Toxicity | 0.068 |
| FDAMDD | 0.027 | Skin Sensitization | 0.001 |
| Carcinogenicity | 0.003 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.025 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.343 | IGC50 | 1.958 |
| LC50FM | 3.248 | LC50DM | 4.221 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.228 | NR-AR-LBD | 0.253 |
| NR-AhR | 0.003 | NR-Aromatase | 0.045 |
| NR-ER | 0.262 | NR-ER-LBD | 0.331 |
| NR-PPAR-gamma | 0.405 | SR-ARE | 0.041 |
| SR-ATAD5 | 0.305 | SR-HSE | 0.112 |
| SR-MMP | 0.009 | SR-p53 | 0.018 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.