Compound information
- Natural Products
- ZC875936
- Molecular Formula
- C18H25N3O4
- Molecular Weight
- 347.18450628 g/mol
- Structure
-
- IUPAC Name
- ethyl (3R,4E)-1-benzyl-4-(ethoxycarbonylhydrazono)piperidine-3-carboxylate
- InChI
- InChI=1S/C18H25N3O4/c1-3-24-17(22)15-13-21(12-14-8-6-5-7-9-14)11-10-16(15)19-20-18(23)25-4-2/h5-9,15H,3-4,10-13H2,1-2H3,(H,20,23)/b19-16+/t15-/m1/s1
- InChI Key
- BRQRUJYFDLDXIG-ZBQKJFDRSA-N
- SMILES
- CCOC(=O)N/N=C1\CCN(Cc2ccccc2)C[C@H]1C(=O)OCC
- Source
- ZINC000000385844
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 80.23 Å2 | LogP | 2.907 |
| LogS | -3.163 | LogD | 1.774 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.007 | Pgp substrate | 0.046 |
| HIA | 0.967 | F20 % | 0.141 |
| F30 % | 0.006 | Caco-2 | -4.914 |
| MDCK | -4.524 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.367 | PPB | 44.245 |
| VD | 1.69 | Fu | 0.932 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.005 | CYP1A2 substrate | 0.687 |
| CYP2A6 substrate | 0.741 | CYP2B6 substrate | 0.781 |
| CYP2C19 inhibitor | 0.747 | CYP2C19 substrate | 0.878 |
| CYP2C8 substrate | 0.673 | CYP2C9 inhibitor | 0.031 |
| CYP2C9 substrate | 0.748 | CYP2D6 inhibitor | 0.459 |
| CYP2D6 substrate | 0.802 | CYP2E1 substrate | 0.461 |
| CYP3A4 inhibitor | 0.045 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.775 | CL | 4.013 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.935 | Hepatotoxicity | 0.948 |
| Mutagenicity | 0.069 | Rat Oral Acute Toxicity | 0.328 |
| FDAMDD | 0.193 | Skin Sensitization | 0.638 |
| Carcinogenicity | 0.029 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.036 | Respiratory Toxicity | 0.287 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.18 | IGC50 | 3.072 |
| LC50FM | 3.978 | LC50DM | 6.249 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.312 | NR-AR-LBD | 0.241 |
| NR-AhR | 0.006 | NR-Aromatase | 0.025 |
| NR-ER | 0.352 | NR-ER-LBD | 0.347 |
| NR-PPAR-gamma | 0.144 | SR-ARE | 0.086 |
| SR-ATAD5 | 0.262 | SR-HSE | 0.175 |
| SR-MMP | 0.008 | SR-p53 | 0.074 |
Similar covalent drugs
No similar covalent drugs found for this compound.