Compound information
- Natural Products
- ZC876281
- Molecular Formula
- C18H25N3O4
- Molecular Weight
- 347.18450628 g/mol
- Structure
-
- IUPAC Name
- ethyl (3S,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-/m0/s1
- InChI Key
- BRQRUJYFDLDXIG-NXSRCCIVSA-N
- SMILES
- CCOC(=O)N/N=C1\CCN(Cc2ccccc2)C[C@@H]1C(=O)OCC
- Source
- ZINC000004668713
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 | 2.928 |
| LogS | -3.172 | LogD | 1.736 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.003 | Pgp substrate | 0.002 |
| HIA | 0.963 | F20 % | 0.8 |
| F30 % | 0.003 | Caco-2 | -4.878 |
| MDCK | -4.502 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.474 | PPB | 50.566 |
| VD | 1.479 | Fu | 0.637 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.002 | CYP1A2 substrate | 0.65 |
| CYP2A6 substrate | 0.787 | CYP2B6 substrate | 0.827 |
| CYP2C19 inhibitor | 0.494 | CYP2C19 substrate | 0.926 |
| CYP2C8 substrate | 0.706 | CYP2C9 inhibitor | 0.076 |
| CYP2C9 substrate | 0.991 | CYP2D6 inhibitor | 0.104 |
| CYP2D6 substrate | 0.923 | CYP2E1 substrate | 0.318 |
| CYP3A4 inhibitor | 0.014 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.622 | CL | 5.61 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.922 | Hepatotoxicity | 0.938 |
| Mutagenicity | 0.05 | Rat Oral Acute Toxicity | 0.496 |
| FDAMDD | 0.506 | Skin Sensitization | 0.119 |
| Carcinogenicity | 0.039 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.033 | Respiratory Toxicity | 0.466 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.13 | IGC50 | 2.786 |
| LC50FM | 3.901 | LC50DM | 6.011 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.221 | NR-AR-LBD | 0.2 |
| NR-AhR | 0.005 | NR-Aromatase | 0.021 |
| NR-ER | 0.315 | NR-ER-LBD | 0.367 |
| NR-PPAR-gamma | 0.151 | SR-ARE | 0.048 |
| SR-ATAD5 | 0.317 | SR-HSE | 0.175 |
| SR-MMP | 0.008 | SR-p53 | 0.035 |
Similar covalent drugs
No similar covalent drugs found for this compound.