Compound information
- Natural Products
- ZC1903189
- Molecular Formula
- C16H19N3O3S
- Molecular Weight
- 333.114712468 g/mol
- Structure
-
- IUPAC Name
- methyl 3-methyl-3-[(5-phenylthiazol-2-yl)carbamoylamino]butanoate
- InChI
- InChI=1S/C16H19N3O3S/c1-16(2,9-13(20)22-3)19-14(21)18-15-17-10-12(23-15)11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3,(H2,17,18,19,21)
- InChI Key
- IWSNXFVEAXPTGQ-UHFFFAOYSA-N
- SMILES
- COC(=O)CC(C)(C)NC(=O)Nc1ncc(-c2ccccc2)s1
- Source
- ZINC000072305987
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 80.32 Å2 | LogP | 3.314 |
| LogS | -4.225 | LogD | 4.19 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.047 | Pgp substrate | 0.013 |
| HIA | 0.967 | F20 % | 0.988 |
| F30 % | 0.84 | Caco-2 | -4.641 |
| MDCK | -4.82 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.027 | PPB | 96.216 |
| VD | 0.651 | Fu | 1.706 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.973 | CYP1A2 substrate | 0.519 |
| CYP2A6 substrate | 0.589 | CYP2B6 substrate | 0.779 |
| CYP2C19 inhibitor | 0.945 | CYP2C19 substrate | 0.946 |
| CYP2C8 substrate | 0.803 | CYP2C9 inhibitor | 0.832 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.015 |
| CYP2D6 substrate | 0.957 | CYP2E1 substrate | 0.27 |
| CYP3A4 inhibitor | 0.1 | CYP3A4 substrate | 0.961 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.412 | CL | 6.48 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.051 | Hepatotoxicity | 0.083 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.074 |
| FDAMDD | 0.29 | Skin Sensitization | 0.56 |
| Carcinogenicity | 0.01 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.473 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.306 | IGC50 | 2.439 |
| LC50FM | 4.125 | LC50DM | 4.836 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.353 | NR-AR-LBD | 0.257 |
| NR-AhR | 0.935 | NR-Aromatase | 0.034 |
| NR-ER | 0.383 | NR-ER-LBD | 0.307 |
| NR-PPAR-gamma | 0.452 | SR-ARE | 0.091 |
| SR-ATAD5 | 0.619 | SR-HSE | 0.063 |
| SR-MMP | 0.333 | SR-p53 | 0.024 |
Similar covalent drugs
No similar covalent drugs found for this compound.