Compound information
- Natural Products
- ZC1279881
- Molecular Formula
- C17H19FN4O
- Molecular Weight
- 314.154289448 g/mol
- Structure
-
- IUPAC Name
- N-(3-fluorophenyl)-4-(4-pyridylmethyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C17H19FN4O/c18-15-2-1-3-16(12-15)20-17(23)22-10-8-21(9-11-22)13-14-4-6-19-7-5-14/h1-7,12H,8-11,13H2,(H,20,23)
- InChI Key
- NGQHYNRMLOWWQN-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccc(F)c1)N1CCN(Cc2ccncc2)CC1
- Source
- ZINC000013324745
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 | 1.895 |
| LogS | -2.673 | LogD | 2.62 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.99 | Pgp substrate | 0.803 |
| HIA | 0.966 | F20 % | 0.994 |
| F30 % | 0.983 | Caco-2 | -4.797 |
| MDCK | -4.97 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.635 | PPB | 70.982 |
| VD | 1.282 | Fu | 0.368 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.124 | CYP1A2 substrate | 0.792 |
| CYP2A6 substrate | 0.802 | CYP2B6 substrate | 0.703 |
| CYP2C19 inhibitor | 0.926 | CYP2C19 substrate | 0.937 |
| CYP2C8 substrate | 0.875 | CYP2C9 inhibitor | 0.908 |
| CYP2C9 substrate | 0.682 | CYP2D6 inhibitor | 0.993 |
| CYP2D6 substrate | 0.996 | CYP2E1 substrate | 0.884 |
| CYP3A4 inhibitor | 0.663 | CYP3A4 substrate | 0.98 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.559 | CL | 10.922 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.846 | Hepatotoxicity | 0.966 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.88 |
| FDAMDD | 0.569 | Skin Sensitization | 0.982 |
| Carcinogenicity | 0.081 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.984 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.509 | IGC50 | 2.429 |
| LC50FM | -0.061 | LC50DM | -1.647 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.376 | NR-AR-LBD | 0.207 |
| NR-AhR | 0.759 | NR-Aromatase | 0.037 |
| NR-ER | 0.343 | NR-ER-LBD | 0.292 |
| NR-PPAR-gamma | 0.142 | SR-ARE | 0.841 |
| SR-ATAD5 | 0.333 | SR-HSE | 0.159 |
| SR-MMP | 0.015 | SR-p53 | 0.045 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.