Compound information
- Natural Products
- ZC2895655
- Molecular Formula
- C20H19ClN4O2
- Molecular Weight
- 382.119653528 g/mol
- Structure
-
- IUPAC Name
- N-(2-chlorophenyl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide
- InChI
- InChI=1S/C20H19ClN4O2/c21-16-8-4-5-9-17(16)22-20(26)25-12-10-15(11-13-25)19-23-18(24-27-19)14-6-2-1-3-7-14/h1-9,15H,10-13H2,(H,22,26)
- InChI Key
- USVJMZQRZOSQNA-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1Cl)N1CCC(c2nc(-c3ccccc3)no2)CC1
- Source
- ZINC000033255234
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 4 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 71.26 Å2 | LogP | 4.36 |
| LogS | -5.639 | LogD | 3.995 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.131 | Pgp substrate | 0.007 |
| HIA | 0.97 | F20 % | 0.995 |
| F30 % | 0.97 | Caco-2 | -4.42 |
| MDCK | -4.765 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.366 | PPB | 97.915 |
| VD | 1.531 | Fu | 2.295 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.947 | CYP1A2 substrate | 0.707 |
| CYP2A6 substrate | 0.398 | CYP2B6 substrate | 0.712 |
| CYP2C19 inhibitor | 0.916 | CYP2C19 substrate | 0.566 |
| CYP2C8 substrate | 0.646 | CYP2C9 inhibitor | 0.935 |
| CYP2C9 substrate | 0.869 | CYP2D6 inhibitor | 0.055 |
| CYP2D6 substrate | 0.97 | CYP2E1 substrate | 0.303 |
| CYP3A4 inhibitor | 0.248 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.195 | CL | 4.331 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.585 | Hepatotoxicity | 0.942 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.067 |
| FDAMDD | 0.357 | Skin Sensitization | 0.876 |
| Carcinogenicity | 0.014 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.968 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.34 | IGC50 | 4.047 |
| LC50FM | 1.203 | LC50DM | 1.504 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.632 | NR-AR-LBD | 0.228 |
| NR-AhR | 0.763 | NR-Aromatase | 0.097 |
| NR-ER | 0.734 | NR-ER-LBD | 0.422 |
| NR-PPAR-gamma | 0.811 | SR-ARE | 0.922 |
| SR-ATAD5 | 0.696 | SR-HSE | 0.169 |
| SR-MMP | 0.076 | SR-p53 | 0.667 |
Similar covalent drugs
No similar covalent drugs found for this compound.