Compound information
- Natural Products
- ZC1391602
- Molecular Formula
- C16H20N4O3S
- Molecular Weight
- 348.1256115 g/mol
- Structure
-
- IUPAC Name
- 2-[(4-isopropoxyphenyl)methylcarbamoylamino]-N-methyl-thiazole-5-carboxamide
- InChI
- InChI=1S/C16H20N4O3S/c1-10(2)23-12-6-4-11(5-7-12)8-18-15(22)20-16-19-9-13(24-16)14(21)17-3/h4-7,9-10H,8H2,1-3H3,(H,17,21)(H2,18,19,20,22)
- InChI Key
- HGUXRDQNQILZAC-UHFFFAOYSA-N
- SMILES
- CNC(=O)c1cnc(NC(=O)NCc2ccc(OC(C)C)cc2)s1
- Source
- ZINC001875289313
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 2 |
| Heteroatom Count | 8 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 92.35 Å2 | LogP | 2.158 |
| LogS | -3.952 | LogD | 2.908 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.965 | Pgp substrate | 0.04 |
| HIA | 0.94 | F20 % | 0.995 |
| F30 % | 0.261 | Caco-2 | -4.823 |
| MDCK | -4.681 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.365 | PPB | 93.723 |
| VD | 0.911 | Fu | 1.776 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.985 | CYP1A2 substrate | 0.752 |
| CYP2A6 substrate | 0.425 | CYP2B6 substrate | 0.651 |
| CYP2C19 inhibitor | 0.871 | CYP2C19 substrate | 0.935 |
| CYP2C8 substrate | 0.845 | CYP2C9 inhibitor | 0.979 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.015 |
| CYP2D6 substrate | 0.889 | CYP2E1 substrate | 0.402 |
| CYP3A4 inhibitor | 0.621 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.437 | CL | 7.831 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 0.63 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.011 |
| FDAMDD | 0.108 | Skin Sensitization | 0.586 |
| Carcinogenicity | 0.773 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.01 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.734 | IGC50 | 2.608 |
| LC50FM | 4.028 | LC50DM | -0.268 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.27 | NR-AR-LBD | 0.247 |
| NR-AhR | 0.93 | NR-Aromatase | 0.031 |
| NR-ER | 0.642 | NR-ER-LBD | 0.274 |
| NR-PPAR-gamma | 0.408 | SR-ARE | 0.734 |
| SR-ATAD5 | 0.677 | SR-HSE | 0.059 |
| SR-MMP | 0.668 | SR-p53 | 0.108 |
Similar covalent drugs
No similar covalent drugs found for this compound.