Compound information
- Natural Products
- ZC108556
- Molecular Formula
- C13H16FN3O3
- Molecular Weight
- 281.117569592 g/mol
- Structure
-
- IUPAC Name
- N-(2-fluorophenyl)-4-(2-hydroxyacetyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C13H16FN3O3/c14-10-3-1-2-4-11(10)15-13(20)17-7-5-16(6-8-17)12(19)9-18/h1-4,18H,5-9H2,(H,15,20)
- InChI Key
- RLYCILKUDNTSRE-UHFFFAOYSA-N
- SMILES
- O=C(CO)N1CCN(C(=O)Nc2ccccc2F)CC1
- Source
- ZINC000089814147
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 72.88 Å2 | LogP | 0.215 |
| LogS | -1.28 | LogD | 0.593 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.033 | Pgp substrate | 0.994 |
| HIA | 0.731 | F20 % | 0.913 |
| F30 % | 0.196 | Caco-2 | -4.637 |
| MDCK | -5.068 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.093 | PPB | 50.645 |
| VD | 0.512 | Fu | 0.306 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.011 | CYP1A2 substrate | 0.559 |
| CYP2A6 substrate | 0.614 | CYP2B6 substrate | 0.603 |
| CYP2C19 inhibitor | 0.09 | CYP2C19 substrate | 0.689 |
| CYP2C8 substrate | 0.704 | CYP2C9 inhibitor | 0.046 |
| CYP2C9 substrate | 0.848 | CYP2D6 inhibitor | 0.007 |
| CYP2D6 substrate | 0.322 | CYP2E1 substrate | 0.414 |
| CYP3A4 inhibitor | 0.005 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.843 | CL | 4.5 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.003 | Hepatotoxicity | 0.849 |
| Mutagenicity | 0.82 | Rat Oral Acute Toxicity | 0.288 |
| FDAMDD | 0.212 | Skin Sensitization | 0.955 |
| Carcinogenicity | 0.463 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.019 | Respiratory Toxicity | 0.04 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.479 | IGC50 | 1.698 |
| LC50FM | -2.853 | LC50DM | -2.432 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.325 | NR-AR-LBD | 0.223 |
| NR-AhR | 0.532 | NR-Aromatase | 0.021 |
| NR-ER | 0.358 | NR-ER-LBD | 0.291 |
| NR-PPAR-gamma | 0.163 | SR-ARE | 0.251 |
| SR-ATAD5 | 0.349 | SR-HSE | 0.083 |
| SR-MMP | 0.007 | SR-p53 | 0.026 |
Similar covalent drugs
No similar covalent drugs found for this compound.