Compound information
- Natural Products
- ZC2289251
- Molecular Formula
- C21H19F2N5O
- Molecular Weight
- 395.155766668 g/mol
- Structure
-
- IUPAC Name
- N-(2-fluorophenyl)-4-[6-(4-fluorophenyl)pyridazin-3-yl]piperazine-1-carboxamide
- InChI
- InChI=1S/C21H19F2N5O/c22-16-7-5-15(6-8-16)18-9-10-20(26-25-18)27-11-13-28(14-12-27)21(29)24-19-4-2-1-3-17(19)23/h1-10H,11-14H2,(H,24,29)
- InChI Key
- NTOSNIAIZXTKTM-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1F)N1CCN(c2ccc(-c3ccc(F)cc3)nn2)CC1
- Source
- ZINC000013664721
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 29 | Ring Count | 4 |
| Heteroatom Count | 8 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 61.36 Å2 | LogP | 3.661 |
| LogS | -5.304 | LogD | 3.742 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.989 | Pgp substrate | 0.077 |
| HIA | 0.962 | F20 % | 0.993 |
| F30 % | 0.968 | Caco-2 | -4.604 |
| MDCK | -4.783 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.002 | PPB | 97.972 |
| VD | 2.301 | Fu | 1.884 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.249 | CYP1A2 substrate | 0.757 |
| CYP2A6 substrate | 0.347 | CYP2B6 substrate | 0.681 |
| CYP2C19 inhibitor | 0.676 | CYP2C19 substrate | 0.633 |
| CYP2C8 substrate | 0.841 | CYP2C9 inhibitor | 0.863 |
| CYP2C9 substrate | 0.998 | CYP2D6 inhibitor | 0.024 |
| CYP2D6 substrate | 0.985 | CYP2E1 substrate | 0.381 |
| CYP3A4 inhibitor | 0.382 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.104 | CL | 3.424 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.609 | Hepatotoxicity | 0.994 |
| Mutagenicity | 0.085 | Rat Oral Acute Toxicity | 0.335 |
| FDAMDD | 0.489 | Skin Sensitization | 0.757 |
| Carcinogenicity | 0.915 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.805 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.626 | IGC50 | 3.551 |
| LC50FM | -10.181 | LC50DM | -7.612 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.634 | NR-AR-LBD | 0.255 |
| NR-AhR | 0.701 | NR-Aromatase | 0.077 |
| NR-ER | 0.76 | NR-ER-LBD | 0.437 |
| NR-PPAR-gamma | 0.687 | SR-ARE | 0.865 |
| SR-ATAD5 | 0.737 | SR-HSE | 0.099 |
| SR-MMP | 0.232 | SR-p53 | 0.583 |
Similar covalent drugs
No similar covalent drugs found for this compound.