Compound information
- Natural Products
- ZC3040049
- Molecular Formula
- C18H16N2O2S
- Molecular Weight
- 324.093248752 g/mol
- Structure
-
- IUPAC Name
- phenyl N-[5-methyl-4-(p-tolyl)thiazol-2-yl]carbamate
- InChI
- InChI=1S/C18H16N2O2S/c1-12-8-10-14(11-9-12)16-13(2)23-17(19-16)20-18(21)22-15-6-4-3-5-7-15/h3-11H,1-2H3,(H,19,20,21)
- InChI Key
- PGVZVWAPHNGDCI-UHFFFAOYSA-N
- SMILES
- Cc1ccc(-c2nc(NC(=O)Oc3ccccc3)sc2C)cc1
- Source
- ZINC000000142772
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 51.22 Å2 | LogP | 4.726 |
| LogS | -5.146 | LogD | 5.016 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.161 | Pgp substrate | 0.057 |
| HIA | 0.966 | F20 % | 0.99 |
| F30 % | 0.489 | Caco-2 | -4.323 |
| MDCK | -4.613 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.064 | PPB | 100.302 |
| VD | 0.718 | Fu | 2.028 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.866 |
| CYP2A6 substrate | 0.621 | CYP2B6 substrate | 0.812 |
| CYP2C19 inhibitor | 0.956 | CYP2C19 substrate | 0.882 |
| CYP2C8 substrate | 0.837 | CYP2C9 inhibitor | 0.856 |
| CYP2C9 substrate | 0.963 | CYP2D6 inhibitor | 0.115 |
| CYP2D6 substrate | 0.857 | CYP2E1 substrate | 0.795 |
| CYP3A4 inhibitor | 0.036 | CYP3A4 substrate | 0.992 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.335 | CL | 8.397 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.053 | Hepatotoxicity | 0.86 |
| Mutagenicity | 0.209 | Rat Oral Acute Toxicity | 0.064 |
| FDAMDD | 0.088 | Skin Sensitization | 0.963 |
| Carcinogenicity | 0.013 | Eye Corrosion | 0.006 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.212 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.652 | IGC50 | 4.049 |
| LC50FM | 5.973 | LC50DM | 6.22 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.758 | NR-AR-LBD | 0.302 |
| NR-AhR | 0.98 | NR-Aromatase | 0.207 |
| NR-ER | 0.907 | NR-ER-LBD | 0.557 |
| NR-PPAR-gamma | 0.881 | SR-ARE | 0.805 |
| SR-ATAD5 | 0.831 | SR-HSE | 0.414 |
| SR-MMP | 0.95 | SR-p53 | 0.794 |
Similar covalent drugs
No similar covalent drugs found for this compound.