Compound information
- Natural Products
- ZC1415010
- Molecular Formula
- C18H22N4O2S
- Molecular Weight
- 358.146346944 g/mol
- Structure
-
- IUPAC Name
- N1-(2-phenylethyl)-N4-thiazol-2-yl-piperidine-1,4-dicarboxamide
- InChI
- InChI=1S/C18H22N4O2S/c23-16(21-17-19-10-13-25-17)15-7-11-22(12-8-15)18(24)20-9-6-14-4-2-1-3-5-14/h1-5,10,13,15H,6-9,11-12H2,(H,20,24)(H,19,21,23)
- InChI Key
- ROGIQBTZRROTPP-UHFFFAOYSA-N
- SMILES
- O=C(Nc1nccs1)C1CCN(C(=O)NCCc2ccccc2)CC1
- Source
- ZINC000044454413
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 74.33 Å2 | LogP | 1.898 |
| LogS | -3.234 | LogD | 2.699 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.461 | Pgp substrate | 0.953 |
| HIA | 0.177 | F20 % | 0.959 |
| F30 % | 0.006 | Caco-2 | -4.576 |
| MDCK | -5.139 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.025 | PPB | 87.474 |
| VD | 0.791 | Fu | 1.425 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.095 | CYP1A2 substrate | 0.501 |
| CYP2A6 substrate | 0.542 | CYP2B6 substrate | 0.675 |
| CYP2C19 inhibitor | 0.903 | CYP2C19 substrate | 0.67 |
| CYP2C8 substrate | 0.588 | CYP2C9 inhibitor | 0.824 |
| CYP2C9 substrate | 0.04 | CYP2D6 inhibitor | 0.691 |
| CYP2D6 substrate | 0.926 | CYP2E1 substrate | 0.441 |
| CYP3A4 inhibitor | 0.616 | CYP3A4 substrate | 0.988 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.37 | CL | 3.667 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.11 | Hepatotoxicity | 0.118 |
| Mutagenicity | 0.014 | Rat Oral Acute Toxicity | 0.31 |
| FDAMDD | 0.397 | Skin Sensitization | 0.928 |
| Carcinogenicity | 0.238 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.247 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.149 | IGC50 | 2.322 |
| LC50FM | -2.742 | LC50DM | -2.18 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.304 | NR-AR-LBD | 0.182 |
| NR-AhR | 0.207 | NR-Aromatase | 0.028 |
| NR-ER | 0.63 | NR-ER-LBD | 0.29 |
| NR-PPAR-gamma | 0.363 | SR-ARE | 0.707 |
| SR-ATAD5 | 0.704 | SR-HSE | 0.195 |
| SR-MMP | 0.081 | SR-p53 | 0.112 |
Similar covalent drugs
No similar covalent drugs found for this compound.