Compound information
- Natural Products
- ZC1699327
- Molecular Formula
- C17H17FN4O3
- Molecular Weight
- 344.128468624 g/mol
- Structure
-
- IUPAC Name
- N-(4-fluorophenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C17H17FN4O3/c18-13-1-3-14(4-2-13)19-17(23)21-11-9-20(10-12-21)15-5-7-16(8-6-15)22(24)25/h1-8H,9-12H2,(H,19,23)
- InChI Key
- NCEWGERSRCIJFE-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(F)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
- Source
- ZINC000005571736
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 78.72 Å2 | LogP | 3.181 |
| LogS | -4.947 | LogD | 3.293 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.99 | Pgp substrate | 0.78 |
| HIA | 0.963 | F20 % | 0.994 |
| F30 % | 0.983 | Caco-2 | -5.04 |
| MDCK | -4.9 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.006 | PPB | 96.014 |
| VD | 1.151 | Fu | 1.402 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.011 | CYP1A2 substrate | 0.803 |
| CYP2A6 substrate | 0.706 | CYP2B6 substrate | 0.533 |
| CYP2C19 inhibitor | 0.65 | CYP2C19 substrate | 0.883 |
| CYP2C8 substrate | 0.888 | CYP2C9 inhibitor | 0.461 |
| CYP2C9 substrate | 0.99 | CYP2D6 inhibitor | 0.428 |
| CYP2D6 substrate | 0.982 | CYP2E1 substrate | 0.91 |
| CYP3A4 inhibitor | 0.174 | CYP3A4 substrate | 0.994 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.413 | CL | 2.811 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.967 | Hepatotoxicity | 0.994 |
| Mutagenicity | 0.149 | Rat Oral Acute Toxicity | 0.624 |
| FDAMDD | 0.559 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.932 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.192 | Respiratory Toxicity | 0.816 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.285 | IGC50 | 3.989 |
| LC50FM | -2.143 | LC50DM | -4.764 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.603 | NR-AR-LBD | 0.271 |
| NR-AhR | 0.886 | NR-Aromatase | 0.07 |
| NR-ER | 0.686 | NR-ER-LBD | 0.538 |
| NR-PPAR-gamma | 0.389 | SR-ARE | 0.892 |
| SR-ATAD5 | 0.74 | SR-HSE | 0.139 |
| SR-MMP | 0.789 | SR-p53 | 0.712 |
Similar covalent drugs
No similar covalent drugs found for this compound.