Compound information
- Natural Products
- ZC1100711
- Molecular Formula
- C16H18FN5O
- Molecular Weight
- 315.149538416 g/mol
- Structure
-
- IUPAC Name
- N-(2-fluorophenyl)-4-(6-methylpyridazin-3-yl)piperazine-1-carboxamide
- InChI
- InChI=1S/C16H18FN5O/c1-12-6-7-15(20-19-12)21-8-10-22(11-9-21)16(23)18-14-5-3-2-4-13(14)17/h2-7H,8-11H2,1H3,(H,18,23)
- InChI Key
- JJWCODSVCARUFA-UHFFFAOYSA-N
- SMILES
- Cc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)nn1
- Source
- ZINC000065365282
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 61.36 Å2 | LogP | 1.881 |
| LogS | -3.302 | LogD | 2.235 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.183 | Pgp substrate | 0.149 |
| HIA | 0.962 | F20 % | 0.993 |
| F30 % | 0.973 | Caco-2 | -4.609 |
| MDCK | -4.764 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.021 | PPB | 89.642 |
| VD | 0.788 | Fu | 1.079 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.25 | CYP1A2 substrate | 0.706 |
| CYP2A6 substrate | 0.544 | CYP2B6 substrate | 0.659 |
| CYP2C19 inhibitor | 0.295 | CYP2C19 substrate | 0.726 |
| CYP2C8 substrate | 0.8 | CYP2C9 inhibitor | 0.401 |
| CYP2C9 substrate | 0.996 | CYP2D6 inhibitor | 0.01 |
| CYP2D6 substrate | 0.98 | CYP2E1 substrate | 0.653 |
| CYP3A4 inhibitor | 0.182 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.489 | CL | 2.485 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.04 | Hepatotoxicity | 0.895 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.697 |
| FDAMDD | 0.355 | Skin Sensitization | 0.443 |
| Carcinogenicity | 0.951 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.004 | Respiratory Toxicity | 0.93 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.215 | IGC50 | 2.286 |
| LC50FM | -4.651 | LC50DM | -7.014 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.317 | NR-AR-LBD | 0.2 |
| NR-AhR | 0.729 | NR-Aromatase | 0.025 |
| NR-ER | 0.51 | NR-ER-LBD | 0.252 |
| NR-PPAR-gamma | 0.233 | SR-ARE | 0.828 |
| SR-ATAD5 | 0.588 | SR-HSE | 0.065 |
| SR-MMP | 0.013 | SR-p53 | 0.036 |
Similar covalent drugs
No similar covalent drugs found for this compound.