Compound information
- Natural Products
- ZC1100897
- Molecular Formula
- C17H21NO5
- Molecular Weight
- 319.141972772 g/mol
- Structure
-
- IUPAC Name
- O1-benzyl O4-ethyl (4S)-5-oxoazepane-1,4-dicarboxylate
- InChI
- InChI=1S/C17H21NO5/c1-2-22-16(20)14-8-10-18(11-9-15(14)19)17(21)23-12-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3/t14-/m0/s1
- InChI Key
- YMPFJXQFTCDJOB-AWEZNQCLSA-N
- SMILES
- CCOC(=O)[C@H]1CCN(C(=O)OCc2ccccc2)CCC1=O
- Source
- ZINC000066054565
Warheads
- Carbonyl
-
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 72.91 Å2 | LogP | 1.945 |
| LogS | -2.46 | LogD | 1.69 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.103 | Pgp substrate | 0.004 |
| HIA | 0.969 | F20 % | 0.994 |
| F30 % | 0.397 | Caco-2 | -4.347 |
| MDCK | -4.551 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.006 | PPB | 51.914 |
| VD | 1.612 | Fu | 0.394 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.017 | CYP1A2 substrate | 0.448 |
| CYP2A6 substrate | 0.373 | CYP2B6 substrate | 0.614 |
| CYP2C19 inhibitor | 0.197 | CYP2C19 substrate | 0.933 |
| CYP2C8 substrate | 0.627 | CYP2C9 inhibitor | 0.385 |
| CYP2C9 substrate | 0.939 | CYP2D6 inhibitor | 0.013 |
| CYP2D6 substrate | 0.302 | CYP2E1 substrate | 0.171 |
| CYP3A4 inhibitor | 0.063 | CYP3A4 substrate | 0.986 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.856 | CL | 6.961 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.872 | Hepatotoxicity | 0.843 |
| Mutagenicity | 0.967 | Rat Oral Acute Toxicity | 0.396 |
| FDAMDD | 0.868 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.027 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.06 | Respiratory Toxicity | 0.141 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.243 | IGC50 | 2.809 |
| LC50FM | 3.322 | LC50DM | 3.612 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.33 | NR-AR-LBD | 0.436 |
| NR-AhR | 0.006 | NR-Aromatase | 0.043 |
| NR-ER | 0.324 | NR-ER-LBD | 0.531 |
| NR-PPAR-gamma | 0.212 | SR-ARE | 0.049 |
| SR-ATAD5 | 0.452 | SR-HSE | 0.116 |
| SR-MMP | 0.006 | SR-p53 | 0.019 |
Similar covalent drugs
No similar covalent drugs found for this compound.