Compound information
- Natural Products
- ZC1924830
- Molecular Formula
- C17H15N3O3S
- Molecular Weight
- 341.08341234 g/mol
- Structure
-
- IUPAC Name
- methyl N-[2-[[4-(2-naphthyl)thiazol-2-yl]amino]-2-oxo-ethyl]carbamate
- InChI
- InChI=1S/C17H15N3O3S/c1-23-17(22)18-9-15(21)20-16-19-14(10-24-16)13-7-6-11-4-2-3-5-12(11)8-13/h2-8,10H,9H2,1H3,(H,18,22)(H,19,20,21)
- InChI Key
- HLEVTBLWLCKJHY-UHFFFAOYSA-N
- SMILES
- COC(=O)NCC(=O)Nc1nc(-c2ccc3ccccc3c2)cs1
- Source
- ZINC000054888951
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 80.32 Å2 | LogP | 3.495 |
| LogS | -4.187 | LogD | 4.35 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.276 | Pgp substrate | 0.003 |
| HIA | 0.961 | F20 % | 0.955 |
| F30 % | 0.067 | Caco-2 | -4.769 |
| MDCK | -4.582 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.388 | PPB | 97.798 |
| VD | 0.678 | Fu | 1.736 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.985 | CYP1A2 substrate | 0.765 |
| CYP2A6 substrate | 0.55 | CYP2B6 substrate | 0.721 |
| CYP2C19 inhibitor | 0.799 | CYP2C19 substrate | 0.894 |
| CYP2C8 substrate | 0.75 | CYP2C9 inhibitor | 0.687 |
| CYP2C9 substrate | 0.936 | CYP2D6 inhibitor | 0.16 |
| CYP2D6 substrate | 0.942 | CYP2E1 substrate | 0.264 |
| CYP3A4 inhibitor | 0.582 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.523 | CL | 7.671 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.098 | Hepatotoxicity | 0.697 |
| Mutagenicity | 0.036 | Rat Oral Acute Toxicity | 0.004 |
| FDAMDD | 0.151 | Skin Sensitization | 0.781 |
| Carcinogenicity | 0.584 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.36 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.11 | IGC50 | 3.828 |
| LC50FM | 5.108 | LC50DM | 3.225 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.78 | NR-AR-LBD | 0.398 |
| NR-AhR | 0.985 | NR-Aromatase | 0.046 |
| NR-ER | 0.865 | NR-ER-LBD | 0.565 |
| NR-PPAR-gamma | 0.873 | SR-ARE | 0.888 |
| SR-ATAD5 | 0.895 | SR-HSE | 0.506 |
| SR-MMP | 0.941 | SR-p53 | 0.874 |
Similar covalent drugs
No similar covalent drugs found for this compound.