Compound information
- Natural Products
- ZC1010826
- Molecular Formula
- C18H26N2O5
- Molecular Weight
- 350.184171932 g/mol
- Structure
-
- IUPAC Name
- methyl (2S)-2-[[(2R)-2-(benzyloxycarbonylamino)propanoyl]amino]hexanoate
- InChI
- InChI=1S/C18H26N2O5/c1-4-5-11-15(17(22)24-3)20-16(21)13(2)19-18(23)25-12-14-9-7-6-8-10-14/h6-10,13,15H,4-5,11-12H2,1-3H3,(H,19,23)(H,20,21)/t13-,15+/m1/s1
- InChI Key
- XUBZAPUHUZGUGX-HIFRSBDPSA-N
- SMILES
- CCCC[C@H](NC(=O)[C@@H](C)NC(=O)OCc1ccccc1)C(=O)OC
- Source
- ZINC000004762263
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 1 |
| Heteroatom Count | 7 | Rotatable Bond Count | 9 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 93.73 Å2 | LogP | 2.725 |
| LogS | -3.383 | LogD | 2.698 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.178 | Pgp substrate | 0.086 |
| HIA | 0.967 | F20 % | 0.988 |
| F30 % | 0.069 | Caco-2 | -4.997 |
| MDCK | -4.878 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.687 | PPB | 80.876 |
| VD | 0.432 | Fu | 0.922 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.015 | CYP1A2 substrate | 0.714 |
| CYP2A6 substrate | 0.377 | CYP2B6 substrate | 0.491 |
| CYP2C19 inhibitor | 0.879 | CYP2C19 substrate | 0.903 |
| CYP2C8 substrate | 0.689 | CYP2C9 inhibitor | 0.416 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.002 |
| CYP2D6 substrate | 0.693 | CYP2E1 substrate | 0.373 |
| CYP3A4 inhibitor | 0.102 | CYP3A4 substrate | 0.995 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.781 | CL | 5.396 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.074 | Hepatotoxicity | 0.357 |
| Mutagenicity | 0.029 | Rat Oral Acute Toxicity | 0.065 |
| FDAMDD | 0.292 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.001 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.004 | Respiratory Toxicity | 0.005 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.48 | IGC50 | 2.87 |
| LC50FM | 3.574 | LC50DM | 5.299 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.132 | NR-AR-LBD | 0.23 |
| NR-AhR | 0.003 | NR-Aromatase | 0.035 |
| NR-ER | 0.237 | NR-ER-LBD | 0.375 |
| NR-PPAR-gamma | 0.221 | SR-ARE | 0.114 |
| SR-ATAD5 | 0.349 | SR-HSE | 0.093 |
| SR-MMP | 0.009 | SR-p53 | 0.02 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.