Compound information
- Natural Products
- ZC2264811
- Molecular Formula
- C17H16F3N3O2
- Molecular Weight
- 351.119461412 g/mol
- Structure
-
- IUPAC Name
- 3-(3-pyridyloxymethyl)-N-[3-(trifluoromethyl)phenyl]azetidine-1-carboxamide
- InChI
- InChI=1S/C17H16F3N3O2/c18-17(19,20)13-3-1-4-14(7-13)22-16(24)23-9-12(10-23)11-25-15-5-2-6-21-8-15/h1-8,12H,9-11H2,(H,22,24)
- InChI Key
- PHCMUDJYYABWAI-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccc(C(F)(F)F)c1)N1CC(COc2cccnc2)C1
- Source
- ZINC001776007962
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 54.46 Å2 | LogP | 3.43 |
| LogS | -3.53 | LogD | 3.421 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.078 | Pgp substrate | 0.026 |
| HIA | 0.971 | F20 % | 0.987 |
| F30 % | 0.08 | Caco-2 | -4.944 |
| MDCK | -4.928 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.292 | PPB | 89.836 |
| VD | 1.321 | Fu | 1.843 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.804 | CYP1A2 substrate | 0.738 |
| CYP2A6 substrate | 0.564 | CYP2B6 substrate | 0.584 |
| CYP2C19 inhibitor | 0.977 | CYP2C19 substrate | 0.837 |
| CYP2C8 substrate | 0.711 | CYP2C9 inhibitor | 0.8 |
| CYP2C9 substrate | 0.006 | CYP2D6 inhibitor | 0.865 |
| CYP2D6 substrate | 0.906 | CYP2E1 substrate | 0.368 |
| CYP3A4 inhibitor | 0.636 | CYP3A4 substrate | 0.992 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.263 | CL | 14.363 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.888 | Hepatotoxicity | 0.978 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.043 |
| FDAMDD | 0.763 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.007 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.006 | Respiratory Toxicity | 0.867 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.356 | IGC50 | 3.415 |
| LC50FM | 2.124 | LC50DM | 5.926 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.399 | NR-AR-LBD | 0.228 |
| NR-AhR | 0.81 | NR-Aromatase | 0.738 |
| NR-ER | 0.495 | NR-ER-LBD | 0.306 |
| NR-PPAR-gamma | 0.368 | SR-ARE | 0.844 |
| SR-ATAD5 | 0.409 | SR-HSE | 0.312 |
| SR-MMP | 0.34 | SR-p53 | 0.509 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.