Compound information
- Natural Products
- ZC1708265
- Molecular Formula
- C17H17F2N3O
- Molecular Weight
- 317.133968604 g/mol
- Structure
-
- IUPAC Name
- N-(3-fluorophenyl)-4-(4-fluorophenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C17H17F2N3O/c18-13-4-6-16(7-5-13)21-8-10-22(11-9-21)17(23)20-15-3-1-2-14(19)12-15/h1-7,12H,8-11H2,(H,20,23)
- InChI Key
- XNRJSIVFJCYVKM-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccc(F)c1)N1CCN(c2ccc(F)cc2)CC1
- Source
- ZINC000000311812
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 35.58 Å2 | LogP | 3.57 |
| LogS | -4.32 | LogD | 3.881 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.997 | Pgp substrate | 0.74 |
| HIA | 0.967 | F20 % | 0.992 |
| F30 % | 0.985 | Caco-2 | -4.894 |
| MDCK | -4.854 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.01 | PPB | 97.891 |
| VD | 1.537 | Fu | 1.671 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.164 | CYP1A2 substrate | 0.809 |
| CYP2A6 substrate | 0.672 | CYP2B6 substrate | 0.647 |
| CYP2C19 inhibitor | 0.678 | CYP2C19 substrate | 0.93 |
| CYP2C8 substrate | 0.895 | CYP2C9 inhibitor | 0.321 |
| CYP2C9 substrate | 0.979 | CYP2D6 inhibitor | 0.509 |
| CYP2D6 substrate | 0.993 | CYP2E1 substrate | 0.977 |
| CYP3A4 inhibitor | 0.448 | CYP3A4 substrate | 0.983 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.458 | CL | 5.442 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.981 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.018 | Rat Oral Acute Toxicity | 0.326 |
| FDAMDD | 0.614 | Skin Sensitization | 0.96 |
| Carcinogenicity | 0.966 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.022 | Respiratory Toxicity | 0.56 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.518 | IGC50 | 3.415 |
| LC50FM | -3.626 | LC50DM | -3.15 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.38 | NR-AR-LBD | 0.196 |
| NR-AhR | 0.836 | NR-Aromatase | 0.051 |
| NR-ER | 0.688 | NR-ER-LBD | 0.368 |
| NR-PPAR-gamma | 0.333 | SR-ARE | 0.872 |
| SR-ATAD5 | 0.648 | SR-HSE | 0.106 |
| SR-MMP | 0.209 | SR-p53 | 0.252 |
Similar covalent drugs
No similar covalent drugs found for this compound.