Compound information
- Natural Products
- ZC1368804
- Molecular Formula
- C15H13Cl2N3O2
- Molecular Weight
- 337.038482016 g/mol
- Structure
-
- IUPAC Name
- [(1S)-2,2-dichlorocyclopropyl]-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]methanone
- InChI
- InChI=1S/C15H13Cl2N3O2/c16-15(17)6-11(15)14(21)20-7-10(8-20)13-18-12(19-22-13)9-4-2-1-3-5-9/h1-5,10-11H,6-8H2/t11-/m0/s1
- InChI Key
- URNKZVUTASAOJL-NSHDSACASA-N
- SMILES
- O=C([C@@H]1CC1(Cl)Cl)N1CC(c2nc(-c3ccccc3)no2)C1
- Source
- ZINC000886550878
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 4 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 59.23 Å2 | LogP | 3.092 |
| LogS | -3.984 | LogD | 3.268 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.032 | Pgp substrate | 0.006 |
| HIA | 0.967 | F20 % | 0.99 |
| F30 % | 0.162 | Caco-2 | -4.321 |
| MDCK | -4.648 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.95 | PPB | 85.814 |
| VD | 2.56 | Fu | 1.671 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.066 | CYP1A2 substrate | 0.522 |
| CYP2A6 substrate | 0.632 | CYP2B6 substrate | 0.676 |
| CYP2C19 inhibitor | 0.453 | CYP2C19 substrate | 0.695 |
| CYP2C8 substrate | 0.669 | CYP2C9 inhibitor | 0.872 |
| CYP2C9 substrate | 0.551 | CYP2D6 inhibitor | 0.015 |
| CYP2D6 substrate | 0.705 | CYP2E1 substrate | 0.173 |
| CYP3A4 inhibitor | 0.014 | CYP3A4 substrate | 0.906 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.179 | CL | 8.835 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.688 | Hepatotoxicity | 0.913 |
| Mutagenicity | 0.298 | Rat Oral Acute Toxicity | 0.46 |
| FDAMDD | 0.651 | Skin Sensitization | 0.626 |
| Carcinogenicity | 0.741 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.067 | Respiratory Toxicity | 0.945 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.278 | IGC50 | 3.4 |
| LC50FM | 3.215 | LC50DM | 3.015 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.673 | NR-AR-LBD | 0.917 |
| NR-AhR | 0.642 | NR-Aromatase | 0.212 |
| NR-ER | 0.541 | NR-ER-LBD | 0.571 |
| NR-PPAR-gamma | 0.745 | SR-ARE | 0.975 |
| SR-ATAD5 | 0.877 | SR-HSE | 0.51 |
| SR-MMP | 0.014 | SR-p53 | 0.784 |
Similar covalent drugs
No similar covalent drugs found for this compound.