Compound information
- Natural Products
- NACP79731
- Molecular Formula
- C11H21NO4
- Molecular Weight
- 231.147058152 g/mol
- Structure
-
- IUPAC Name
- 2-(tert-butoxycarbonylamino)-4-methyl-pentanoic acid
- InChI
- InChI=1S/C11H21NO4/c1-7(2)6-8(9(13)14)12-10(15)16-11(3,4)5/h7-8H,6H2,1-5H3,(H,12,15)(H,13,14)
- InChI Key
- MDXGYYOJGPFFJL-UHFFFAOYSA-N
- SMILES
- O=C(OC(C)(C)C)NC(C(=O)O)CC(C)C
- CAS
- 64727-35-1
- SuperClass
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- SubClass
- Amino acids, peptides, and analogues
- Source
- CNP0367335
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 0 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 75.63 Å2 | LogP | 2.495 |
| LogS | -2.653 | LogD | 1.789 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.484 | Pgp substrate | 0.018 |
| HIA | 0.825 | F20 % | 0.993 |
| F30 % | 0.974 | Caco-2 | -5.614 |
| MDCK | -5.186 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.998 | PPB | 84.308 |
| VD | 0.605 | Fu | 0.708 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.0 | CYP1A2 substrate | 0.323 |
| CYP2A6 substrate | 0.319 | CYP2B6 substrate | 0.385 |
| CYP2C19 inhibitor | 0.044 | CYP2C19 substrate | 0.321 |
| CYP2C8 substrate | 0.396 | CYP2C9 inhibitor | 0.033 |
| CYP2C9 substrate | 0.098 | CYP2D6 inhibitor | 0.018 |
| CYP2D6 substrate | 0.069 | CYP2E1 substrate | 0.192 |
| CYP3A4 inhibitor | 0.002 | CYP3A4 substrate | 0.242 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.863 | CL | 2.918 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.001 | Hepatotoxicity | 0.824 |
| Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.023 |
| FDAMDD | 0.005 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.12 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.262 | Respiratory Toxicity | 0.003 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.268 | IGC50 | 2.639 |
| LC50FM | 2.939 | LC50DM | 4.09 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.217 | NR-AR-LBD | 0.247 |
| NR-AhR | 0.008 | NR-Aromatase | 0.039 |
| NR-ER | 0.248 | NR-ER-LBD | 0.372 |
| NR-PPAR-gamma | 0.486 | SR-ARE | 0.042 |
| SR-ATAD5 | 0.355 | SR-HSE | 0.058 |
| SR-MMP | 0.011 | SR-p53 | 0.023 |
Similar covalent drugs
No similar covalent drugs found for this compound.