Compound information
- Natural Products
- ZC827866
- Molecular Formula
- C16H21NO3
- Molecular Weight
- 275.152143532 g/mol
- Structure
-
- IUPAC Name
- ethyl (4R)-1-benzyl-5-oxo-azepane-4-carboxylate
- InChI
- InChI=1S/C16H21NO3/c1-2-20-16(19)14-8-10-17(11-9-15(14)18)12-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3/t14-/m1/s1
- InChI Key
- YYCFGTMTPVIMLW-CQSZACIVSA-N
- SMILES
- CCOC(=O)[C@@H]1CCN(Cc2ccccc2)CCC1=O
- Source
- ZINC000090470851
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 46.61 Å2 | LogP | 1.94 |
| LogS | -1.965 | LogD | 1.175 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.051 | Pgp substrate | 0.009 |
| HIA | 0.966 | F20 % | 0.911 |
| F30 % | 0.607 | Caco-2 | -4.49 |
| MDCK | -4.264 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.965 | PPB | 41.494 |
| VD | 2.702 | Fu | 0.273 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.003 | CYP1A2 substrate | 0.552 |
| CYP2A6 substrate | 0.666 | CYP2B6 substrate | 0.8 |
| CYP2C19 inhibitor | 0.525 | CYP2C19 substrate | 0.874 |
| CYP2C8 substrate | 0.591 | CYP2C9 inhibitor | 0.011 |
| CYP2C9 substrate | 0.812 | CYP2D6 inhibitor | 0.294 |
| CYP2D6 substrate | 0.801 | CYP2E1 substrate | 0.148 |
| CYP3A4 inhibitor | 0.032 | CYP3A4 substrate | 0.937 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.872 | CL | 10.349 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.978 | Hepatotoxicity | 0.12 |
| Mutagenicity | 0.034 | Rat Oral Acute Toxicity | 0.203 |
| FDAMDD | 0.551 | Skin Sensitization | 0.139 |
| Carcinogenicity | 0.002 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.457 | Respiratory Toxicity | 0.79 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.184 | IGC50 | 2.705 |
| LC50FM | 3.355 | LC50DM | 3.066 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.321 | NR-AR-LBD | 0.265 |
| NR-AhR | 0.003 | NR-Aromatase | 0.022 |
| NR-ER | 0.361 | NR-ER-LBD | 0.315 |
| NR-PPAR-gamma | 0.15 | SR-ARE | 0.04 |
| SR-ATAD5 | 0.28 | SR-HSE | 0.068 |
| SR-MMP | 0.008 | SR-p53 | 0.03 |
Similar covalent drugs
No similar covalent drugs found for this compound.