Compound information
- Natural Products
- ZC456781
- Molecular Formula
- C15H15N3O3
- Molecular Weight
- 285.11134134 g/mol
- Structure
-
- IUPAC Name
- (1-hydroxycyclopropyl)-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]methanone
- InChI
- InChI=1S/C15H15N3O3/c19-14(15(20)6-7-15)18-8-11(9-18)13-16-12(17-21-13)10-4-2-1-3-5-10/h1-5,11,20H,6-9H2
- InChI Key
- FXCRREDRMUXTQB-UHFFFAOYSA-N
- SMILES
- O=C(N1CC(c2nc(-c3ccccc3)no2)C1)C1(O)CC1
- Source
- ZINC001875295313
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 4 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 79.46 Å2 | LogP | 1.303 |
| LogS | -2.104 | LogD | 1.377 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.106 | Pgp substrate | 0.024 |
| HIA | 0.964 | F20 % | 0.991 |
| F30 % | 0.083 | Caco-2 | -4.321 |
| MDCK | -4.682 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.976 | PPB | 78.894 |
| VD | 2.294 | Fu | 1.258 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.166 | CYP1A2 substrate | 0.456 |
| CYP2A6 substrate | 0.468 | CYP2B6 substrate | 0.637 |
| CYP2C19 inhibitor | 0.854 | CYP2C19 substrate | 0.627 |
| CYP2C8 substrate | 0.532 | CYP2C9 inhibitor | 0.144 |
| CYP2C9 substrate | 0.577 | CYP2D6 inhibitor | 0.004 |
| CYP2D6 substrate | 0.697 | CYP2E1 substrate | 0.149 |
| CYP3A4 inhibitor | 0.01 | CYP3A4 substrate | 0.554 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.249 | CL | 5.77 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 0.321 |
| Mutagenicity | 0.132 | Rat Oral Acute Toxicity | 0.332 |
| FDAMDD | 0.296 | Skin Sensitization | 0.03 |
| Carcinogenicity | 0.443 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.004 | Respiratory Toxicity | 0.939 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.206 | IGC50 | 1.975 |
| LC50FM | 1.638 | LC50DM | 1.508 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.476 | NR-AR-LBD | 0.339 |
| NR-AhR | 0.609 | NR-Aromatase | 0.032 |
| NR-ER | 0.498 | NR-ER-LBD | 0.296 |
| NR-PPAR-gamma | 0.321 | SR-ARE | 0.91 |
| SR-ATAD5 | 0.648 | SR-HSE | 0.1 |
| SR-MMP | 0.01 | SR-p53 | 0.278 |
Similar covalent drugs
No similar covalent drugs found for this compound.