Compound information
- Natural Products
- ZC1830815
- Molecular Formula
- C19H22N4O4
- Molecular Weight
- 370.164105184 g/mol
- Structure
-
- IUPAC Name
- ethyl 4-[[4-(3-pyridyloxy)phenyl]carbamoyl]piperazine-1-carboxylate
- InChI
- InChI=1S/C19H22N4O4/c1-2-26-19(25)23-12-10-22(11-13-23)18(24)21-15-5-7-16(8-6-15)27-17-4-3-9-20-14-17/h3-9,14H,2,10-13H2,1H3,(H,21,24)
- InChI Key
- IGFZOMFCEOGFDU-UHFFFAOYSA-N
- SMILES
- CCOC(=O)N1CCN(C(=O)Nc2ccc(Oc3cccnc3)cc2)CC1
- Source
- ZINC000244678579
Warheads
- Urea carbonyl
-
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 84.0 Å2 | LogP | 2.541 |
| LogS | -3.689 | LogD | 2.647 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.207 | Pgp substrate | 0.436 |
| HIA | 0.968 | F20 % | 0.74 |
| F30 % | 0.093 | Caco-2 | -4.799 |
| MDCK | -5.368 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.005 | PPB | 76.502 |
| VD | 0.98 | Fu | 0.985 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.023 | CYP1A2 substrate | 0.677 |
| CYP2A6 substrate | 0.504 | CYP2B6 substrate | 0.65 |
| CYP2C19 inhibitor | 0.65 | CYP2C19 substrate | 0.758 |
| CYP2C8 substrate | 0.696 | CYP2C9 inhibitor | 0.889 |
| CYP2C9 substrate | 0.962 | CYP2D6 inhibitor | 0.292 |
| CYP2D6 substrate | 0.842 | CYP2E1 substrate | 0.777 |
| CYP3A4 inhibitor | 0.154 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.921 | CL | 5.375 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.749 | Hepatotoxicity | 0.852 |
| Mutagenicity | 0.021 | Rat Oral Acute Toxicity | 0.811 |
| FDAMDD | 0.517 | Skin Sensitization | 0.935 |
| Carcinogenicity | 0.927 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.34 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.698 | IGC50 | 3.092 |
| LC50FM | 0.766 | LC50DM | -7.616 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.421 | NR-AR-LBD | 0.215 |
| NR-AhR | 0.791 | NR-Aromatase | 0.057 |
| NR-ER | 0.672 | NR-ER-LBD | 0.395 |
| NR-PPAR-gamma | 0.216 | SR-ARE | 0.857 |
| SR-ATAD5 | 0.57 | SR-HSE | 0.241 |
| SR-MMP | 0.032 | SR-p53 | 0.389 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.