Compound information
- Natural Products
- ZC2179606
- Molecular Formula
- C17H17ClFN3O
- Molecular Weight
- 333.104418064 g/mol
- Structure
-
- IUPAC Name
- 4-(3-chlorophenyl)-N-(2-fluorophenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C17H17ClFN3O/c18-13-4-3-5-14(12-13)21-8-10-22(11-9-21)17(23)20-16-7-2-1-6-15(16)19/h1-7,12H,8-11H2,(H,20,23)
- InChI Key
- DQHNBIHNGGMMFJ-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1F)N1CCN(c2cccc(Cl)c2)CC1
- Source
- ZINC000006756835
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 | 3.928 |
| LogS | -5.047 | LogD | 3.859 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.988 | Pgp substrate | 0.867 |
| HIA | 0.963 | F20 % | 0.993 |
| F30 % | 0.979 | Caco-2 | -4.704 |
| MDCK | -4.914 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.009 | PPB | 98.426 |
| VD | 1.137 | Fu | 1.889 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.621 | CYP1A2 substrate | 0.82 |
| CYP2A6 substrate | 0.657 | CYP2B6 substrate | 0.709 |
| CYP2C19 inhibitor | 0.828 | CYP2C19 substrate | 0.914 |
| CYP2C8 substrate | 0.861 | CYP2C9 inhibitor | 0.313 |
| CYP2C9 substrate | 0.971 | CYP2D6 inhibitor | 0.207 |
| CYP2D6 substrate | 0.992 | CYP2E1 substrate | 0.985 |
| CYP3A4 inhibitor | 0.331 | CYP3A4 substrate | 0.995 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.67 | CL | 3.096 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.933 | Hepatotoxicity | 0.996 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.474 |
| FDAMDD | 0.424 | Skin Sensitization | 0.899 |
| Carcinogenicity | 0.758 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.006 | Respiratory Toxicity | 0.592 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.4 | IGC50 | 3.513 |
| LC50FM | 1.467 | LC50DM | -3.248 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.433 | NR-AR-LBD | 0.189 |
| NR-AhR | 0.752 | NR-Aromatase | 0.036 |
| NR-ER | 0.573 | NR-ER-LBD | 0.375 |
| NR-PPAR-gamma | 0.339 | SR-ARE | 0.857 |
| SR-ATAD5 | 0.611 | SR-HSE | 0.128 |
| SR-MMP | 0.136 | SR-p53 | 0.21 |
Similar covalent drugs
No similar covalent drugs found for this compound.