Compound information
- Natural Products
- ZC2070372
- Molecular Formula
- C16H11N3OS
- Molecular Weight
- 293.062282972 g/mol
- Structure
-
- IUPAC Name
- 2-cyano-N-[4-(2-naphthyl)thiazol-2-yl]acetamide
- InChI
- InChI=1S/C16H11N3OS/c17-8-7-15(20)19-16-18-14(10-21-16)13-6-5-11-3-1-2-4-12(11)9-13/h1-6,9-10H,7H2,(H,18,19,20)
- InChI Key
- OFQQTJKSWPXQFP-UHFFFAOYSA-N
- SMILES
- N#CCC(=O)Nc1nc(-c2ccc3ccccc3c2)cs1
- Source
- ZINC000041569215
Warheads
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 65.78 Å2 | LogP | 3.576 |
| LogS | -5.18 | LogD | 4.247 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.944 | Pgp substrate | 0.011 |
| HIA | 0.959 | F20 % | 0.273 |
| F30 % | 0.242 | Caco-2 | -4.678 |
| MDCK | -4.746 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.083 | PPB | 96.737 |
| VD | 1.03 | Fu | 1.688 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.813 |
| CYP2A6 substrate | 0.538 | CYP2B6 substrate | 0.751 |
| CYP2C19 inhibitor | 0.497 | CYP2C19 substrate | 0.833 |
| CYP2C8 substrate | 0.822 | CYP2C9 inhibitor | 0.552 |
| CYP2C9 substrate | 0.766 | CYP2D6 inhibitor | 0.095 |
| CYP2D6 substrate | 0.824 | CYP2E1 substrate | 0.242 |
| CYP3A4 inhibitor | 0.69 | CYP3A4 substrate | 0.989 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.378 | CL | 10.037 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.244 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.08 | Rat Oral Acute Toxicity | 0.01 |
| FDAMDD | 0.276 | Skin Sensitization | 0.982 |
| Carcinogenicity | 0.332 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.742 | Respiratory Toxicity | 0.983 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.048 | IGC50 | 3.89 |
| LC50FM | 5.41 | LC50DM | 5.754 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.751 | NR-AR-LBD | 0.589 |
| NR-AhR | 0.986 | NR-Aromatase | 0.088 |
| NR-ER | 0.841 | NR-ER-LBD | 0.697 |
| NR-PPAR-gamma | 0.918 | SR-ARE | 0.832 |
| SR-ATAD5 | 0.885 | SR-HSE | 0.702 |
| SR-MMP | 0.959 | SR-p53 | 0.871 |
Similar covalent drugs
No similar covalent drugs found for this compound.