Compound information
- Natural Products
- ZC2864313
- Molecular Formula
- C20H18N2OS
- Molecular Weight
- 334.113984196 g/mol
- Structure
-
- IUPAC Name
- 1-phenyl-N-[4-(p-tolyl)thiazol-2-yl]cyclopropanecarboxamide
- InChI
- InChI=1S/C20H18N2OS/c1-14-7-9-15(10-8-14)17-13-24-19(21-17)22-18(23)20(11-12-20)16-5-3-2-4-6-16/h2-10,13H,11-12H2,1H3,(H,21,22,23)
- InChI Key
- ZLSGMYNRBOJGCW-UHFFFAOYSA-N
- SMILES
- Cc1ccc(-c2csc(NC(=O)C3(c4ccccc4)CC3)n2)cc1
- Source
- ZINC000002652646
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 4 |
| Heteroatom Count | 4 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 41.99 Å2 | LogP | 4.784 |
| LogS | -5.248 | LogD | 5.354 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.909 | Pgp substrate | 0.192 |
| HIA | 0.961 | F20 % | 0.991 |
| F30 % | 0.961 | Caco-2 | -4.456 |
| MDCK | -4.662 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.022 | PPB | 99.066 |
| VD | 1.232 | Fu | 2.449 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.967 | CYP1A2 substrate | 0.73 |
| CYP2A6 substrate | 0.681 | CYP2B6 substrate | 0.797 |
| CYP2C19 inhibitor | 0.787 | CYP2C19 substrate | 0.934 |
| CYP2C8 substrate | 0.899 | CYP2C9 inhibitor | 0.941 |
| CYP2C9 substrate | 0.942 | CYP2D6 inhibitor | 0.022 |
| CYP2D6 substrate | 0.91 | CYP2E1 substrate | 0.608 |
| CYP3A4 inhibitor | 0.323 | CYP3A4 substrate | 0.962 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.034 | CL | 5.644 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.076 | Hepatotoxicity | 0.694 |
| Mutagenicity | 0.306 | Rat Oral Acute Toxicity | 0.022 |
| FDAMDD | 0.255 | Skin Sensitization | 0.263 |
| Carcinogenicity | 0.149 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.606 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.536 | IGC50 | 4.168 |
| LC50FM | 5.847 | LC50DM | 4.737 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.805 | NR-AR-LBD | 0.319 |
| NR-AhR | 0.96 | NR-Aromatase | 0.153 |
| NR-ER | 0.906 | NR-ER-LBD | 0.735 |
| NR-PPAR-gamma | 0.923 | SR-ARE | 0.786 |
| SR-ATAD5 | 0.846 | SR-HSE | 0.32 |
| SR-MMP | 0.97 | SR-p53 | 0.85 |
Similar covalent drugs
No similar covalent drugs found for this compound.