Compound information
- Natural Products
- ZC1761445
- Molecular Formula
- C12H13F3N2O2S
- Molecular Weight
- 306.064983316 g/mol
- Structure
-
- IUPAC Name
- N-[4-(trifluoromethylsulfanyl)phenyl]morpholine-4-carboxamide
- InChI
- InChI=1S/C12H13F3N2O2S/c13-12(14,15)20-10-3-1-9(2-4-10)16-11(18)17-5-7-19-8-6-17/h1-4H,5-8H2,(H,16,18)
- InChI Key
- BQHGHXQSQIEPPZ-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(SC(F)(F)F)cc1)N1CCOCC1
- Source
- ZINC000048488745
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 2 |
| Heteroatom Count | 8 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 41.57 Å2 | LogP | 3.185 |
| LogS | -2.796 | LogD | 3.303 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.017 | Pgp substrate | 0.139 |
| HIA | 0.963 | F20 % | 0.991 |
| F30 % | 0.833 | Caco-2 | -4.583 |
| MDCK | -4.766 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.851 | PPB | 70.36 |
| VD | 1.11 | Fu | 0.792 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.893 | CYP1A2 substrate | 0.657 |
| CYP2A6 substrate | 0.683 | CYP2B6 substrate | 0.626 |
| CYP2C19 inhibitor | 0.533 | CYP2C19 substrate | 0.922 |
| CYP2C8 substrate | 0.69 | CYP2C9 inhibitor | 0.776 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.014 |
| CYP2D6 substrate | 0.978 | CYP2E1 substrate | 0.994 |
| CYP3A4 inhibitor | 0.006 | CYP3A4 substrate | 0.994 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.193 | CL | 6.411 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.963 | Hepatotoxicity | 0.907 |
| Mutagenicity | 0.017 | Rat Oral Acute Toxicity | 0.413 |
| FDAMDD | 0.388 | Skin Sensitization | 0.982 |
| Carcinogenicity | 0.925 | Eye Corrosion | 0.025 |
| Eye Irritation | 0.065 | Respiratory Toxicity | 0.864 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.609 | IGC50 | 2.427 |
| LC50FM | 3.381 | LC50DM | 3.821 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.284 | NR-AR-LBD | 0.24 |
| NR-AhR | 0.705 | NR-Aromatase | 0.146 |
| NR-ER | 0.447 | NR-ER-LBD | 0.363 |
| NR-PPAR-gamma | 0.336 | SR-ARE | 0.784 |
| SR-ATAD5 | 0.457 | SR-HSE | 0.168 |
| SR-MMP | 0.113 | SR-p53 | 0.763 |
Similar covalent drugs
No similar covalent drugs found for this compound.