Compound information
- Natural Products
- ZC1021098
- Molecular Formula
- C19H28N2O5
- Molecular Weight
- 364.199821996 g/mol
- Structure
-
- IUPAC Name
- ethyl (2S)-2-[[(2R)-2-(benzyloxycarbonylamino)-4-methyl-pentanoyl]amino]propanoate
- InChI
- InChI=1S/C19H28N2O5/c1-5-25-18(23)14(4)20-17(22)16(11-13(2)3)21-19(24)26-12-15-9-7-6-8-10-15/h6-10,13-14,16H,5,11-12H2,1-4H3,(H,20,22)(H,21,24)/t14-,16+/m0/s1
- InChI Key
- ORWYPJBPIOYHHB-GOEBONIOSA-N
- SMILES
- CCOC(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1
- Source
- ZINC000004186294
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | 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 | 3.071 |
| LogS | -4.13 | LogD | 3.374 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.142 | Pgp substrate | 0.008 |
| HIA | 0.963 | F20 % | 0.986 |
| F30 % | 0.444 | Caco-2 | -4.938 |
| MDCK | -4.646 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.678 | PPB | 70.12 |
| VD | 0.551 | Fu | 1.194 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.015 | CYP1A2 substrate | 0.652 |
| CYP2A6 substrate | 0.321 | CYP2B6 substrate | 0.49 |
| CYP2C19 inhibitor | 0.892 | CYP2C19 substrate | 0.923 |
| CYP2C8 substrate | 0.667 | CYP2C9 inhibitor | 0.109 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.003 |
| CYP2D6 substrate | 0.372 | CYP2E1 substrate | 0.271 |
| CYP3A4 inhibitor | 0.039 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.834 | CL | 5.357 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.078 | Hepatotoxicity | 0.652 |
| Mutagenicity | 0.061 | Rat Oral Acute Toxicity | 0.025 |
| FDAMDD | 0.069 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.004 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.017 | Respiratory Toxicity | 0.003 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.299 | IGC50 | 2.869 |
| LC50FM | 4.008 | LC50DM | 4.751 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.162 | NR-AR-LBD | 0.272 |
| NR-AhR | 0.003 | NR-Aromatase | 0.037 |
| NR-ER | 0.273 | NR-ER-LBD | 0.373 |
| NR-PPAR-gamma | 0.197 | SR-ARE | 0.219 |
| SR-ATAD5 | 0.293 | SR-HSE | 0.091 |
| SR-MMP | 0.011 | SR-p53 | 0.022 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.