Compound information
- Natural Products
- ZC1196077
- Molecular Formula
- C15H21NO4
- Molecular Weight
- 279.147058152 g/mol
- Structure
-
- IUPAC Name
- (2S)-2-(benzyloxycarbonylamino)-3-ethyl-pentanoic acid
- InChI
- InChI=1S/C15H21NO4/c1-3-12(4-2)13(14(17)18)16-15(19)20-10-11-8-6-5-7-9-11/h5-9,12-13H,3-4,10H2,1-2H3,(H,16,19)(H,17,18)/t13-/m0/s1
- InChI Key
- YRYXYDGVVGOBQA-ZDUSSCGKSA-N
- SMILES
- CCC(CC)[C@H](NC(=O)OCc1ccccc1)C(=O)O
- Source
- ZINC000069550455
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 7 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 75.63 Å2 | LogP | 3.276 |
| LogS | -3.503 | LogD | 2.239 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.003 | Pgp substrate | 0.001 |
| HIA | 0.965 | F20 % | 0.989 |
| F30 % | 0.805 | Caco-2 | -5.232 |
| MDCK | -4.814 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.864 | PPB | 83.355 |
| VD | 0.339 | Fu | 0.87 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.013 | CYP1A2 substrate | 0.64 |
| CYP2A6 substrate | 0.511 | CYP2B6 substrate | 0.594 |
| CYP2C19 inhibitor | 0.106 | CYP2C19 substrate | 0.855 |
| CYP2C8 substrate | 0.777 | CYP2C9 inhibitor | 0.301 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.115 |
| CYP2D6 substrate | 0.74 | CYP2E1 substrate | 0.163 |
| CYP3A4 inhibitor | 0.012 | CYP3A4 substrate | 0.957 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.842 | CL | 2.237 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.001 | Hepatotoxicity | 0.933 |
| Mutagenicity | 0.006 | Rat Oral Acute Toxicity | 0.042 |
| FDAMDD | 0.047 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.058 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.516 | Respiratory Toxicity | 0.002 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.456 | IGC50 | 2.537 |
| LC50FM | 3.781 | LC50DM | 4.232 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.28 | NR-AR-LBD | 0.288 |
| NR-AhR | 0.003 | NR-Aromatase | 0.054 |
| NR-ER | 0.374 | NR-ER-LBD | 0.313 |
| NR-PPAR-gamma | 0.526 | SR-ARE | 0.023 |
| SR-ATAD5 | 0.294 | SR-HSE | 0.085 |
| SR-MMP | 0.008 | SR-p53 | 0.018 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.