Compound information
- Natural Products
- ZC402051
- Molecular Formula
- C13H19N3O2
- Molecular Weight
- 249.147726848 g/mol
- Structure
-
- IUPAC Name
- benzyl 4-hydrazinopiperidine-1-carboxylate
- InChI
- InChI=1S/C13H19N3O2/c14-15-12-6-8-16(9-7-12)13(17)18-10-11-4-2-1-3-5-11/h1-5,12,15H,6-10,14H2
- InChI Key
- DWGHTTWFCWLICZ-UHFFFAOYSA-N
- SMILES
- NNC1CCN(C(=O)OCc2ccccc2)CC1
- Source
- ZINC000049587346
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 67.59 Å2 | LogP | 1.046 |
| LogS | -1.742 | LogD | 1.263 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.052 | Pgp substrate | 0.987 |
| HIA | 0.966 | F20 % | 0.989 |
| F30 % | 0.458 | Caco-2 | -4.644 |
| MDCK | -5.043 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.794 | PPB | 23.526 |
| VD | 1.87 | Fu | 0.02 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.096 | CYP1A2 substrate | 0.614 |
| CYP2A6 substrate | 0.638 | CYP2B6 substrate | 0.689 |
| CYP2C19 inhibitor | 0.078 | CYP2C19 substrate | 0.709 |
| CYP2C8 substrate | 0.583 | CYP2C9 inhibitor | 0.056 |
| CYP2C9 substrate | 0.028 | CYP2D6 inhibitor | 0.323 |
| CYP2D6 substrate | 0.991 | CYP2E1 substrate | 0.275 |
| CYP3A4 inhibitor | 0.059 | CYP3A4 substrate | 0.937 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.656 | CL | 5.8 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.19 | Hepatotoxicity | 0.976 |
| Mutagenicity | 0.99 | Rat Oral Acute Toxicity | 0.519 |
| FDAMDD | 0.573 | Skin Sensitization | 0.992 |
| Carcinogenicity | 0.369 | Eye Corrosion | 0.079 |
| Eye Irritation | 0.142 | Respiratory Toxicity | 0.819 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.153 | IGC50 | 2.733 |
| LC50FM | 3.035 | LC50DM | 1.04 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.455 | NR-AR-LBD | 0.226 |
| NR-AhR | 0.758 | NR-Aromatase | 0.021 |
| NR-ER | 0.316 | NR-ER-LBD | 0.336 |
| NR-PPAR-gamma | 0.164 | SR-ARE | 0.055 |
| SR-ATAD5 | 0.352 | SR-HSE | 0.129 |
| SR-MMP | 0.007 | SR-p53 | 0.021 |
Similar covalent drugs
No similar covalent drugs found for this compound.