Compound information
- Natural Products
- ZC1285898
- Molecular Formula
- C16H17FN4O
- Molecular Weight
- 300.138639384 g/mol
- Structure
-
- IUPAC Name
- N-(2-fluorophenyl)-4-(2-pyridyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C16H17FN4O/c17-13-5-1-2-6-14(13)19-16(22)21-11-9-20(10-12-21)15-7-3-4-8-18-15/h1-8H,9-12H2,(H,19,22)
- InChI Key
- VFGDNGDEELDUNT-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1F)N1CCN(c2ccccn2)CC1
- Source
- ZINC000006698442
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 48.47 Å2 | LogP | 2.764 |
| LogS | -3.873 | LogD | 2.641 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.259 | Pgp substrate | 0.787 |
| HIA | 0.968 | F20 % | 0.995 |
| F30 % | 0.947 | Caco-2 | -4.611 |
| MDCK | -4.771 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.01 | PPB | 88.958 |
| VD | 0.921 | Fu | 1.292 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.851 | CYP1A2 substrate | 0.673 |
| CYP2A6 substrate | 0.539 | CYP2B6 substrate | 0.677 |
| CYP2C19 inhibitor | 0.57 | CYP2C19 substrate | 0.681 |
| CYP2C8 substrate | 0.707 | CYP2C9 inhibitor | 0.571 |
| CYP2C9 substrate | 0.9 | CYP2D6 inhibitor | 0.054 |
| CYP2D6 substrate | 0.981 | CYP2E1 substrate | 0.937 |
| CYP3A4 inhibitor | 0.028 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.697 | CL | 3.244 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.379 | Hepatotoxicity | 0.909 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.774 |
| FDAMDD | 0.21 | Skin Sensitization | 0.972 |
| Carcinogenicity | 0.789 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.014 | Respiratory Toxicity | 0.863 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.015 | IGC50 | 2.586 |
| LC50FM | 0.112 | LC50DM | -4.832 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.393 | NR-AR-LBD | 0.192 |
| NR-AhR | 0.754 | NR-Aromatase | 0.027 |
| NR-ER | 0.556 | NR-ER-LBD | 0.298 |
| NR-PPAR-gamma | 0.258 | SR-ARE | 0.842 |
| SR-ATAD5 | 0.58 | SR-HSE | 0.129 |
| SR-MMP | 0.077 | SR-p53 | 0.098 |
Similar covalent drugs
No similar covalent drugs found for this compound.