Compound information
- Natural Products
- ZC2253089
- Molecular Formula
- C18H17N3O3S
- Molecular Weight
- 355.099062404 g/mol
- Structure
-
- IUPAC Name
- methyl N-methyl-N-[2-[[4-(2-naphthyl)thiazol-2-yl]amino]-2-oxo-ethyl]carbamate
- InChI
- InChI=1S/C18H17N3O3S/c1-21(18(23)24-2)10-16(22)20-17-19-15(11-25-17)14-8-7-12-5-3-4-6-13(12)9-14/h3-9,11H,10H2,1-2H3,(H,19,20,22)
- InChI Key
- IJEJBSSHMRNPIN-UHFFFAOYSA-N
- SMILES
- COC(=O)N(C)CC(=O)Nc1nc(-c2ccc3ccccc3c2)cs1
- Source
- ZINC000041613190
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 71.53 Å2 | LogP | 3.779 |
| LogS | -4.868 | LogD | 4.149 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.777 | Pgp substrate | 0.003 |
| HIA | 0.924 | F20 % | 0.0 |
| F30 % | 0.005 | Caco-2 | -4.675 |
| MDCK | -4.472 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.373 | PPB | 97.964 |
| VD | 0.832 | Fu | 1.661 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.942 | CYP1A2 substrate | 0.717 |
| CYP2A6 substrate | 0.464 | CYP2B6 substrate | 0.7 |
| CYP2C19 inhibitor | 0.858 | CYP2C19 substrate | 0.907 |
| CYP2C8 substrate | 0.758 | CYP2C9 inhibitor | 0.66 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.108 |
| CYP2D6 substrate | 0.975 | CYP2E1 substrate | 0.343 |
| CYP3A4 inhibitor | 0.461 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.446 | CL | 9.54 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.086 | Hepatotoxicity | 0.251 |
| Mutagenicity | 0.011 | Rat Oral Acute Toxicity | 0.021 |
| FDAMDD | 0.126 | Skin Sensitization | 0.657 |
| Carcinogenicity | 0.252 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.715 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.292 | IGC50 | 3.771 |
| LC50FM | 5.306 | LC50DM | 3.003 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.8 | NR-AR-LBD | 0.422 |
| NR-AhR | 0.982 | NR-Aromatase | 0.031 |
| NR-ER | 0.854 | NR-ER-LBD | 0.65 |
| NR-PPAR-gamma | 0.894 | SR-ARE | 0.816 |
| SR-ATAD5 | 0.88 | SR-HSE | 0.528 |
| SR-MMP | 0.953 | SR-p53 | 0.863 |
Similar covalent drugs
No similar covalent drugs found for this compound.