Compound information
- Natural Products
- ZC1289525
- Molecular Formula
- C17H19FN4O
- Molecular Weight
- 314.154289448 g/mol
- Structure
-
- IUPAC Name
- N-(3-fluorophenyl)-4-(3-pyridylmethyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C17H19FN4O/c18-15-4-1-5-16(11-15)20-17(23)22-9-7-21(8-10-22)13-14-3-2-6-19-12-14/h1-6,11-12H,7-10,13H2,(H,20,23)
- InChI Key
- GCLSHJVLIGAFLA-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccc(F)c1)N1CCN(Cc2cccnc2)CC1
- Source
- ZINC000013325083
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 48.47 Å2 | LogP | 1.774 |
| LogS | -2.314 | LogD | 2.48 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.95 | Pgp substrate | 0.765 |
| HIA | 0.966 | F20 % | 0.992 |
| F30 % | 0.976 | Caco-2 | -4.818 |
| MDCK | -5.039 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.705 | PPB | 83.381 |
| VD | 1.372 | Fu | 0.528 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.075 | CYP1A2 substrate | 0.789 |
| CYP2A6 substrate | 0.812 | CYP2B6 substrate | 0.717 |
| CYP2C19 inhibitor | 0.805 | CYP2C19 substrate | 0.925 |
| CYP2C8 substrate | 0.871 | CYP2C9 inhibitor | 0.687 |
| CYP2C9 substrate | 0.429 | CYP2D6 inhibitor | 0.97 |
| CYP2D6 substrate | 0.996 | CYP2E1 substrate | 0.887 |
| CYP3A4 inhibitor | 0.569 | CYP3A4 substrate | 0.974 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.652 | CL | 11.986 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.692 | Hepatotoxicity | 0.936 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.81 |
| FDAMDD | 0.558 | Skin Sensitization | 0.981 |
| Carcinogenicity | 0.11 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.962 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.392 | IGC50 | 2.383 |
| LC50FM | 0.156 | LC50DM | -1.903 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.377 | NR-AR-LBD | 0.194 |
| NR-AhR | 0.699 | NR-Aromatase | 0.023 |
| NR-ER | 0.347 | NR-ER-LBD | 0.288 |
| NR-PPAR-gamma | 0.154 | SR-ARE | 0.832 |
| SR-ATAD5 | 0.33 | SR-HSE | 0.14 |
| SR-MMP | 0.014 | SR-p53 | 0.041 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.