Compound information
- Natural Products
- ZC2419071
- Molecular Formula
- C15H12N2O2S
- Molecular Weight
- 284.061948624 g/mol
- Structure
-
- IUPAC Name
- methyl N-[4-(2-naphthyl)thiazol-2-yl]carbamate
- InChI
- InChI=1S/C15H12N2O2S/c1-19-15(18)17-14-16-13(9-20-14)12-7-6-10-4-2-3-5-11(10)8-12/h2-9H,1H3,(H,16,17,18)
- InChI Key
- WIMXODWVTRKKKM-UHFFFAOYSA-N
- SMILES
- COC(=O)Nc1nc(-c2ccc3ccccc3c2)cs1
- Source
- ZINC000001021599
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 51.22 Å2 | LogP | 4.164 |
| LogS | -4.87 | LogD | 4.915 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.113 | Pgp substrate | 0.003 |
| HIA | 0.951 | F20 % | 0.994 |
| F30 % | 0.411 | Caco-2 | -4.644 |
| MDCK | -4.654 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.068 | PPB | 98.104 |
| VD | 0.781 | Fu | 1.649 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.818 |
| CYP2A6 substrate | 0.593 | CYP2B6 substrate | 0.802 |
| CYP2C19 inhibitor | 0.668 | CYP2C19 substrate | 0.859 |
| CYP2C8 substrate | 0.706 | CYP2C9 inhibitor | 0.397 |
| CYP2C9 substrate | 0.146 | CYP2D6 inhibitor | 0.199 |
| CYP2D6 substrate | 0.865 | CYP2E1 substrate | 0.635 |
| CYP3A4 inhibitor | 0.242 | CYP3A4 substrate | 0.994 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.306 | CL | 7.909 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.12 | Hepatotoxicity | 0.234 |
| Mutagenicity | 0.461 | Rat Oral Acute Toxicity | 0.002 |
| FDAMDD | 0.113 | Skin Sensitization | 0.875 |
| Carcinogenicity | 0.125 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.467 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.998 | IGC50 | 3.846 |
| LC50FM | 5.712 | LC50DM | 6.327 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.82 | NR-AR-LBD | 0.413 |
| NR-AhR | 0.988 | NR-Aromatase | 0.103 |
| NR-ER | 0.902 | NR-ER-LBD | 0.686 |
| NR-PPAR-gamma | 0.91 | SR-ARE | 0.905 |
| SR-ATAD5 | 0.893 | SR-HSE | 0.707 |
| SR-MMP | 0.961 | SR-p53 | 0.881 |
Similar covalent drugs
No similar covalent drugs found for this compound.