Compound information
- Natural Products
- ZC3106912
- Molecular Formula
- C23H18N2OS
- Molecular Weight
- 370.113984196 g/mol
- Structure
-
- IUPAC Name
- (1R,2R)-N-[4-(2-naphthyl)thiazol-2-yl]-2-phenyl-cyclopropanecarboxamide
- InChI
- InChI=1S/C23H18N2OS/c26-22(20-13-19(20)16-7-2-1-3-8-16)25-23-24-21(14-27-23)18-11-10-15-6-4-5-9-17(15)12-18/h1-12,14,19-20H,13H2,(H,24,25,26)/t19-,20+/m0/s1
- InChI Key
- QJLYBIFURXAANY-VQTJNVASSA-N
- SMILES
- O=C(Nc1nc(-c2ccc3ccccc3c2)cs1)[C@@H]1C[C@H]1c1ccccc1
- Source
- ZINC000000670549
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 5 |
| 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 | 5.695 |
| LogS | -6.026 | LogD | 5.687 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.114 | Pgp substrate | 0.004 |
| HIA | 0.962 | F20 % | 0.982 |
| F30 % | 0.722 | Caco-2 | -4.825 |
| MDCK | -4.653 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.024 | PPB | 97.997 |
| VD | 1.669 | Fu | 1.957 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.997 | CYP1A2 substrate | 0.803 |
| CYP2A6 substrate | 0.59 | CYP2B6 substrate | 0.734 |
| CYP2C19 inhibitor | 0.624 | CYP2C19 substrate | 0.65 |
| CYP2C8 substrate | 0.825 | CYP2C9 inhibitor | 0.723 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.092 |
| CYP2D6 substrate | 0.673 | CYP2E1 substrate | 0.751 |
| CYP3A4 inhibitor | 0.56 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.149 | CL | 5.658 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.305 | Hepatotoxicity | 0.964 |
| Mutagenicity | 0.135 | Rat Oral Acute Toxicity | 0.028 |
| FDAMDD | 0.279 | Skin Sensitization | 0.041 |
| Carcinogenicity | 0.057 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.309 | Respiratory Toxicity | 0.663 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.263 | IGC50 | 4.618 |
| LC50FM | 5.12 | LC50DM | 5.405 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.807 | NR-AR-LBD | 0.415 |
| NR-AhR | 0.981 | NR-Aromatase | 0.68 |
| NR-ER | 0.864 | NR-ER-LBD | 0.729 |
| NR-PPAR-gamma | 0.934 | SR-ARE | 0.798 |
| SR-ATAD5 | 0.891 | SR-HSE | 0.541 |
| SR-MMP | 0.928 | SR-p53 | 0.858 |
Similar covalent drugs
No similar covalent drugs found for this compound.