Compound information
- Natural Products
- ZC1704102
- Molecular Formula
- C14H14F2N4OS
- Molecular Weight
- 324.085638508 g/mol
- Structure
-
- IUPAC Name
- 4,4-difluoro-N-(3-phenyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide
- InChI
- InChI=1S/C14H14F2N4OS/c15-14(16)6-8-20(9-7-14)13(21)18-12-17-11(19-22-12)10-4-2-1-3-5-10/h1-5H,6-9H2,(H,17,18,19,21)
- InChI Key
- KOMPCVVTJBFKLR-UHFFFAOYSA-N
- SMILES
- O=C(Nc1nc(-c2ccccc2)ns1)N1CCC(F)(F)CC1
- Source
- ZINC000055413474
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 58.12 Å2 | LogP | 3.475 |
| LogS | -4.847 | LogD | 3.921 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.103 | Pgp substrate | 0.011 |
| HIA | 0.964 | F20 % | 0.993 |
| F30 % | 0.88 | Caco-2 | -4.371 |
| MDCK | -4.884 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.253 | PPB | 94.541 |
| VD | 0.851 | Fu | 1.704 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.995 | CYP1A2 substrate | 0.665 |
| CYP2A6 substrate | 0.636 | CYP2B6 substrate | 0.793 |
| CYP2C19 inhibitor | 0.384 | CYP2C19 substrate | 0.8 |
| CYP2C8 substrate | 0.541 | CYP2C9 inhibitor | 0.888 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.016 |
| CYP2D6 substrate | 0.864 | CYP2E1 substrate | 0.598 |
| CYP3A4 inhibitor | 0.007 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.233 | CL | 7.63 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.072 | Hepatotoxicity | 0.527 |
| Mutagenicity | 0.077 | Rat Oral Acute Toxicity | 0.229 |
| FDAMDD | 0.243 | Skin Sensitization | 0.905 |
| Carcinogenicity | 0.542 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.902 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.626 | IGC50 | 2.755 |
| LC50FM | 3.009 | LC50DM | -0.017 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.69 | NR-AR-LBD | 0.257 |
| NR-AhR | 0.964 | NR-Aromatase | 0.098 |
| NR-ER | 0.736 | NR-ER-LBD | 0.351 |
| NR-PPAR-gamma | 0.7 | SR-ARE | 0.812 |
| SR-ATAD5 | 0.815 | SR-HSE | 0.134 |
| SR-MMP | 0.833 | SR-p53 | 0.538 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.