Compound information
- Natural Products
- ZC339488
- Molecular Formula
- C16H24N4O3
- Molecular Weight
- 320.184840628 g/mol
- Structure
-
- IUPAC Name
- ethyl N-[(1-benzyl-4-piperidyl)carbamoylamino]carbamate
- InChI
- InChI=1S/C16H24N4O3/c1-2-23-16(22)19-18-15(21)17-14-8-10-20(11-9-14)12-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3,(H,19,22)(H2,17,18,21)
- InChI Key
- OUUPKIHIZXPZKR-UHFFFAOYSA-N
- SMILES
- CCOC(=O)NNC(=O)NC1CCN(Cc2ccccc2)CC1
- Source
- ZINC000032779418
Warheads
- Urea carbonyl
-
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 82.7 Å2 | LogP | 1.137 |
| LogS | -2.453 | LogD | 1.741 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.007 | Pgp substrate | 0.67 |
| HIA | 0.895 | F20 % | 0.979 |
| F30 % | 0.028 | Caco-2 | -5.026 |
| MDCK | -5.28 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.902 | PPB | 58.772 |
| VD | 1.517 | Fu | 0.197 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.003 | CYP1A2 substrate | 0.67 |
| CYP2A6 substrate | 0.647 | CYP2B6 substrate | 0.707 |
| CYP2C19 inhibitor | 0.127 | CYP2C19 substrate | 0.784 |
| CYP2C8 substrate | 0.565 | CYP2C9 inhibitor | 0.207 |
| CYP2C9 substrate | 0.763 | CYP2D6 inhibitor | 0.029 |
| CYP2D6 substrate | 0.969 | CYP2E1 substrate | 0.231 |
| CYP3A4 inhibitor | 0.003 | CYP3A4 substrate | 0.995 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.567 | CL | 6.853 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.439 | Hepatotoxicity | 0.176 |
| Mutagenicity | 0.049 | Rat Oral Acute Toxicity | 0.286 |
| FDAMDD | 0.147 | Skin Sensitization | 0.868 |
| Carcinogenicity | 0.418 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.196 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.699 | IGC50 | 2.608 |
| LC50FM | 3.004 | LC50DM | 3.072 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.331 | NR-AR-LBD | 0.207 |
| NR-AhR | 0.004 | NR-Aromatase | 0.02 |
| NR-ER | 0.286 | NR-ER-LBD | 0.277 |
| NR-PPAR-gamma | 0.214 | SR-ARE | 0.077 |
| SR-ATAD5 | 0.327 | SR-HSE | 0.088 |
| SR-MMP | 0.007 | SR-p53 | 0.034 |
Similar covalent drugs
No similar covalent drugs found for this compound.