Compound information
- Natural Products
- ZC647835
- Molecular Formula
- C14H19N3O3
- Molecular Weight
- 277.142641468 g/mol
- Structure
-
- IUPAC Name
- benzyl 4-ureidopiperidine-1-carboxylate
- InChI
- InChI=1S/C14H19N3O3/c15-13(18)16-12-6-8-17(9-7-12)14(19)20-10-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H3,15,16,18)
- InChI Key
- UAGODDXIGVGGBW-UHFFFAOYSA-N
- SMILES
- NC(=O)NC1CCN(C(=O)OCc2ccccc2)CC1
- Source
- ZINC000095215903
Warheads
- Urea carbonyl
-
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 84.66 Å2 | LogP | 1.17 |
| LogS | -2.113 | LogD | 1.328 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.383 | Pgp substrate | 0.985 |
| HIA | 0.967 | F20 % | 0.945 |
| F30 % | 0.241 | Caco-2 | -4.772 |
| MDCK | -5.042 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.521 | PPB | 72.33 |
| VD | 1.213 | Fu | 0.1 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.004 | CYP1A2 substrate | 0.526 |
| CYP2A6 substrate | 0.542 | CYP2B6 substrate | 0.616 |
| CYP2C19 inhibitor | 0.32 | CYP2C19 substrate | 0.688 |
| CYP2C8 substrate | 0.562 | CYP2C9 inhibitor | 0.142 |
| CYP2C9 substrate | 0.26 | CYP2D6 inhibitor | 0.084 |
| CYP2D6 substrate | 0.764 | CYP2E1 substrate | 0.456 |
| CYP3A4 inhibitor | 0.033 | CYP3A4 substrate | 0.958 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.286 | CL | 5.171 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.066 | Hepatotoxicity | 0.881 |
| Mutagenicity | 0.02 | Rat Oral Acute Toxicity | 0.092 |
| FDAMDD | 0.174 | Skin Sensitization | 0.153 |
| Carcinogenicity | 0.146 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.009 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.234 | IGC50 | 2.825 |
| LC50FM | 2.586 | LC50DM | -0.408 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.401 | NR-AR-LBD | 0.229 |
| NR-AhR | 0.004 | NR-Aromatase | 0.023 |
| NR-ER | 0.286 | NR-ER-LBD | 0.355 |
| NR-PPAR-gamma | 0.203 | SR-ARE | 0.085 |
| SR-ATAD5 | 0.274 | SR-HSE | 0.149 |
| SR-MMP | 0.007 | SR-p53 | 0.014 |
Similar covalent drugs
No similar covalent drugs found for this compound.