Compound information
- Natural Products
- ZC1892198
- Molecular Formula
- C17H18N2O4S
- Molecular Weight
- 346.098728056 g/mol
- Structure
-
- IUPAC Name
- (1R,3S)-3-[[4-(2-methoxyphenyl)thiazol-2-yl]carbamoyl]-2,2-dimethyl-cyclopropanecarboxylic acid
- InChI
- InChI=1S/C17H18N2O4S/c1-17(2)12(13(17)15(21)22)14(20)19-16-18-10(8-24-16)9-6-4-5-7-11(9)23-3/h4-8,12-13H,1-3H3,(H,21,22)(H,18,19,20)/t12-,13+/m1/s1
- InChI Key
- XFSYNAPPBLFGFJ-OLZOCXBDSA-N
- SMILES
- COc1ccccc1-c1csc(NC(=O)[C@H]2[C@@H](C(=O)O)C2(C)C)n1
- Source
- ZINC000072401888
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 88.52 Å2 | LogP | 3.624 |
| LogS | -4.264 | LogD | 2.99 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.011 | Pgp substrate | 0.001 |
| HIA | 0.946 | F20 % | 0.988 |
| F30 % | 0.929 | Caco-2 | -5.262 |
| MDCK | -5.523 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.042 | PPB | 90.442 |
| VD | 0.261 | Fu | 1.852 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.198 | CYP1A2 substrate | 0.631 |
| CYP2A6 substrate | 0.785 | CYP2B6 substrate | 0.7 |
| CYP2C19 inhibitor | 0.064 | CYP2C19 substrate | 0.964 |
| CYP2C8 substrate | 0.798 | CYP2C9 inhibitor | 0.461 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.007 |
| CYP2D6 substrate | 0.249 | CYP2E1 substrate | 0.55 |
| CYP3A4 inhibitor | 0.003 | CYP3A4 substrate | 0.918 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.469 | CL | 1.347 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.001 | Hepatotoxicity | 0.063 |
| Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.226 |
| FDAMDD | 0.13 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.028 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.218 | Respiratory Toxicity | 0.86 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.096 | IGC50 | 2.233 |
| LC50FM | 5.158 | LC50DM | 5.032 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.606 | NR-AR-LBD | 0.392 |
| NR-AhR | 0.763 | NR-Aromatase | 0.208 |
| NR-ER | 0.511 | NR-ER-LBD | 0.503 |
| NR-PPAR-gamma | 0.804 | SR-ARE | 0.66 |
| SR-ATAD5 | 0.735 | SR-HSE | 0.096 |
| SR-MMP | 0.718 | SR-p53 | 0.706 |
Similar covalent drugs
No similar covalent drugs found for this compound.