Compound information
- Natural Products
- ZC3106364
- Molecular Formula
- C23H18N2OS
- Molecular Weight
- 370.113984196 g/mol
- Structure
-
- IUPAC Name
- (1S,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-PMACEKPBSA-N
- SMILES
- O=C(Nc1nc(-c2ccc3ccccc3c2)cs1)[C@H]1C[C@H]1c1ccccc1
- Source
- ZINC000002747028
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 | 5.852 |
| LogS | -6.234 | LogD | 5.843 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.104 | Pgp substrate | 0.003 |
| HIA | 0.962 | F20 % | 0.983 |
| F30 % | 0.646 | Caco-2 | -4.747 |
| MDCK | -4.652 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.01 | PPB | 98.338 |
| VD | 1.754 | Fu | 1.933 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.985 | CYP1A2 substrate | 0.825 |
| CYP2A6 substrate | 0.661 | CYP2B6 substrate | 0.774 |
| CYP2C19 inhibitor | 0.778 | CYP2C19 substrate | 0.92 |
| CYP2C8 substrate | 0.867 | CYP2C9 inhibitor | 0.812 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.084 |
| CYP2D6 substrate | 0.832 | CYP2E1 substrate | 0.639 |
| CYP3A4 inhibitor | 0.457 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.091 | CL | 5.635 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.15 | Hepatotoxicity | 0.971 |
| Mutagenicity | 0.141 | Rat Oral Acute Toxicity | 0.023 |
| FDAMDD | 0.422 | Skin Sensitization | 0.02 |
| Carcinogenicity | 0.03 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.607 | Respiratory Toxicity | 0.56 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.308 | IGC50 | 4.567 |
| LC50FM | 6.331 | LC50DM | 5.642 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.855 | NR-AR-LBD | 0.534 |
| NR-AhR | 0.984 | NR-Aromatase | 0.919 |
| NR-ER | 0.904 | NR-ER-LBD | 0.806 |
| NR-PPAR-gamma | 0.952 | SR-ARE | 0.823 |
| SR-ATAD5 | 0.913 | SR-HSE | 0.798 |
| SR-MMP | 0.939 | SR-p53 | 0.9 |
Similar covalent drugs
No similar covalent drugs found for this compound.