Compound information
- Natural Products
- ZC659911
- Molecular Formula
- C16H25N3O2
- Molecular Weight
- 291.19467704 g/mol
- Structure
-
- IUPAC Name
- benzyl N-[[1-(2-aminoethyl)-4-piperidyl]methyl]carbamate
- InChI
- InChI=1S/C16H25N3O2/c17-8-11-19-9-6-14(7-10-19)12-18-16(20)21-13-15-4-2-1-3-5-15/h1-5,14H,6-13,17H2,(H,18,20)
- InChI Key
- KYUSYZBGFIRAST-UHFFFAOYSA-N
- SMILES
- NCCN1CCC(CNC(=O)OCc2ccccc2)CC1
- Source
- ZINC000079411430
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 67.59 Å2 | LogP | 1.503 |
| LogS | -0.952 | LogD | 1.634 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.112 | Pgp substrate | 0.997 |
| HIA | 0.954 | F20 % | 0.992 |
| F30 % | 0.005 | Caco-2 | -5.352 |
| MDCK | -5.301 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.915 | PPB | 31.051 |
| VD | 1.314 | Fu | -0.088 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.085 | CYP1A2 substrate | 0.687 |
| CYP2A6 substrate | 0.624 | CYP2B6 substrate | 0.718 |
| CYP2C19 inhibitor | 0.062 | CYP2C19 substrate | 0.771 |
| CYP2C8 substrate | 0.646 | CYP2C9 inhibitor | 0.016 |
| CYP2C9 substrate | 0.036 | CYP2D6 inhibitor | 0.858 |
| CYP2D6 substrate | 0.981 | CYP2E1 substrate | 0.149 |
| CYP3A4 inhibitor | 0.017 | CYP3A4 substrate | 0.7 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.625 | CL | 4.671 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.546 | Hepatotoxicity | 0.056 |
| Mutagenicity | 0.051 | Rat Oral Acute Toxicity | 0.317 |
| FDAMDD | 0.544 | Skin Sensitization | 0.835 |
| Carcinogenicity | 0.016 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.934 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.319 | IGC50 | 2.957 |
| LC50FM | 3.3 | LC50DM | 1.457 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.373 | NR-AR-LBD | 0.189 |
| NR-AhR | 0.003 | NR-Aromatase | 0.02 |
| NR-ER | 0.295 | NR-ER-LBD | 0.328 |
| NR-PPAR-gamma | 0.138 | SR-ARE | 0.202 |
| SR-ATAD5 | 0.288 | SR-HSE | 0.131 |
| SR-MMP | 0.007 | SR-p53 | 0.04 |
Similar covalent drugs
No similar covalent drugs found for this compound.