Compound information
- Natural Products
- ZC96446
- Molecular Formula
- C10H13FN4O3S
- Molecular Weight
- 288.069239496 g/mol
- Structure
-
- IUPAC Name
- 4-(3-pyridylcarbamoyl)piperazine-1-sulfonyl fluoride
- InChI
- InChI=1S/C10H13FN4O3S/c11-19(17,18)15-6-4-14(5-7-15)10(16)13-9-2-1-3-12-8-9/h1-3,8H,4-7H2,(H,13,16)
- InChI Key
- WIVYZULAKOTBTB-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccnc1)N1CCN(S(=O)(=O)F)CC1
- Source
- ZINC001776004634
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 2 |
| Heteroatom Count | 9 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 82.61 Å2 | LogP | 0.393 |
| LogS | -1.441 | LogD | 0.192 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.02 | Pgp substrate | 0.987 |
| HIA | 0.915 | F20 % | 0.931 |
| F30 % | 0.588 | Caco-2 | -4.995 |
| MDCK | -5.511 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.783 | PPB | 48.358 |
| VD | 1.036 | Fu | 0.155 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.004 | CYP1A2 substrate | 0.486 |
| CYP2A6 substrate | 0.716 | CYP2B6 substrate | 0.646 |
| CYP2C19 inhibitor | 0.022 | CYP2C19 substrate | 0.718 |
| CYP2C8 substrate | 0.609 | CYP2C9 inhibitor | 0.072 |
| CYP2C9 substrate | 0.978 | CYP2D6 inhibitor | 0.008 |
| CYP2D6 substrate | 0.639 | CYP2E1 substrate | 0.869 |
| CYP3A4 inhibitor | 0.013 | CYP3A4 substrate | 0.963 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.895 | CL | 8.085 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.119 | Hepatotoxicity | 0.663 |
| Mutagenicity | 0.992 | Rat Oral Acute Toxicity | 0.818 |
| FDAMDD | 0.458 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.974 | Eye Corrosion | 0.009 |
| Eye Irritation | 0.039 | Respiratory Toxicity | 0.887 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.491 | IGC50 | 1.646 |
| LC50FM | -1.587 | LC50DM | -2.811 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.437 | NR-AR-LBD | 0.31 |
| NR-AhR | 0.051 | NR-Aromatase | 0.025 |
| NR-ER | 0.248 | NR-ER-LBD | 0.331 |
| NR-PPAR-gamma | 0.132 | SR-ARE | 0.105 |
| SR-ATAD5 | 0.353 | SR-HSE | 0.116 |
| SR-MMP | 0.012 | SR-p53 | 0.027 |
Similar covalent drugs
No similar covalent drugs found for this compound.