Compound information
- Natural Products
- ZC1111418
- Molecular Formula
- C16H18FN5O
- Molecular Weight
- 315.149538416 g/mol
- Structure
-
- IUPAC Name
- N-(3-fluorophenyl)-4-(6-methylpyridazin-3-yl)piperazine-1-carboxamide
- InChI
- InChI=1S/C16H18FN5O/c1-12-5-6-15(20-19-12)21-7-9-22(10-8-21)16(23)18-14-4-2-3-13(17)11-14/h2-6,11H,7-10H2,1H3,(H,18,23)
- InChI Key
- KUEGUMAWFHKHAP-UHFFFAOYSA-N
- SMILES
- Cc1ccc(N2CCN(C(=O)Nc3cccc(F)c3)CC2)nn1
- Source
- ZINC000065363910
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 | 1.958 |
| LogS | -3.254 | LogD | 2.581 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.758 | Pgp substrate | 0.142 |
| HIA | 0.966 | F20 % | 0.993 |
| F30 % | 0.983 | Caco-2 | -4.752 |
| MDCK | -4.926 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.044 | PPB | 96.429 |
| VD | 0.936 | Fu | 1.164 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.182 | CYP1A2 substrate | 0.82 |
| CYP2A6 substrate | 0.641 | CYP2B6 substrate | 0.715 |
| CYP2C19 inhibitor | 0.587 | CYP2C19 substrate | 0.894 |
| CYP2C8 substrate | 0.869 | CYP2C9 inhibitor | 0.368 |
| CYP2C9 substrate | 0.983 | CYP2D6 inhibitor | 0.05 |
| CYP2D6 substrate | 0.991 | CYP2E1 substrate | 0.917 |
| CYP3A4 inhibitor | 0.164 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.415 | CL | 3.402 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.408 | Hepatotoxicity | 0.952 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.48 |
| FDAMDD | 0.432 | Skin Sensitization | 0.653 |
| Carcinogenicity | 0.966 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.007 | Respiratory Toxicity | 0.952 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.272 | IGC50 | 2.393 |
| LC50FM | -5.79 | LC50DM | -5.878 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.285 | NR-AR-LBD | 0.201 |
| NR-AhR | 0.758 | NR-Aromatase | 0.026 |
| NR-ER | 0.556 | NR-ER-LBD | 0.258 |
| NR-PPAR-gamma | 0.252 | SR-ARE | 0.842 |
| SR-ATAD5 | 0.594 | SR-HSE | 0.064 |
| SR-MMP | 0.019 | SR-p53 | 0.035 |
Similar covalent drugs
No similar covalent drugs found for this compound.