Compound information
- Natural Products
- ZC847196
- Molecular Formula
- C16H21NO3
- Molecular Weight
- 275.152143532 g/mol
- Structure
-
- IUPAC Name
- ethyl (4S)-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-/m0/s1
- InChI Key
- YYCFGTMTPVIMLW-AWEZNQCLSA-N
- SMILES
- CCOC(=O)[C@H]1CCN(Cc2ccccc2)CCC1=O
- Source
- ZINC000090470852
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 | 1.748 |
LogS | -1.804 | LogD | 1.232 |
Absorption
Property | Value | Property | Value |
---|---|---|---|
Pgp inhibitor | 0.041 | Pgp substrate | 0.006 |
HIA | 0.966 | F20 % | 0.993 |
F30 % | 0.876 | Caco-2 | -4.544 |
MDCK | -4.47 |
Distribution
Property | Value | Property | Value |
---|---|---|---|
BBB Penetration | 0.862 | PPB | 48.451 |
VD | 2.91 | Fu | 0.248 |
Metabolism
Property | Value | Property | Value |
---|---|---|---|
CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.54 |
CYP2A6 substrate | 0.661 | CYP2B6 substrate | 0.839 |
CYP2C19 inhibitor | 0.208 | CYP2C19 substrate | 0.944 |
CYP2C8 substrate | 0.692 | CYP2C9 inhibitor | 0.023 |
CYP2C9 substrate | 0.922 | CYP2D6 inhibitor | 0.035 |
CYP2D6 substrate | 0.905 | CYP2E1 substrate | 0.24 |
CYP3A4 inhibitor | 0.019 | CYP3A4 substrate | 0.93 |
Excretion
Property | Value | Property | Value |
---|---|---|---|
T1/2 | 0.789 | CL | 13.917 |
Toxicity
Property | Value | Property | Value |
---|---|---|---|
hERG Blockers | 0.982 | Hepatotoxicity | 0.165 |
Mutagenicity | 0.18 | Rat Oral Acute Toxicity | 0.354 |
FDAMDD | 0.846 | Skin Sensitization | 0.009 |
Carcinogenicity | 0.006 | Eye Corrosion | 0.001 |
Eye Irritation | 0.46 | Respiratory Toxicity | 0.855 |
Environmental Toxicity
Property | Value | Property | Value |
---|---|---|---|
Bioconcentration Factors | -0.131 | IGC50 | 2.662 |
LC50FM | 3.471 | LC50DM | 2.646 |
Tox21 Pathway
Property | Value | Property | Value |
---|---|---|---|
NR-AR | 0.223 | NR-AR-LBD | 0.454 |
NR-AhR | 0.004 | NR-Aromatase | 0.029 |
NR-ER | 0.318 | NR-ER-LBD | 0.409 |
NR-PPAR-gamma | 0.154 | SR-ARE | 0.036 |
SR-ATAD5 | 0.417 | SR-HSE | 0.07 |
SR-MMP | 0.008 | SR-p53 | 0.015 |
Similar covalent drugs
No similar covalent drugs found for this compound.