Compound information
- Natural Products
- ZC1234453
- Molecular Formula
- C15H20N4OS
- Molecular Weight
- 304.13578226 g/mol
- Structure
-
- IUPAC Name
- 1-[2-methyl-2-(methylamino)propyl]-3-(5-phenylthiazol-2-yl)urea
- InChI
- InChI=1S/C15H20N4OS/c1-15(2,16-3)10-18-13(20)19-14-17-9-12(21-14)11-7-5-4-6-8-11/h4-9,16H,10H2,1-3H3,(H2,17,18,19,20)
- InChI Key
- USYBCHMGMUXEKK-UHFFFAOYSA-N
- SMILES
- CNC(C)(C)CNC(=O)Nc1ncc(-c2ccccc2)s1
- Source
- ZINC000084326117
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 66.05 Å2 | LogP | 2.361 |
| LogS | -3.343 | LogD | 3.352 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.024 | Pgp substrate | 0.091 |
| HIA | 0.966 | F20 % | 0.994 |
| F30 % | 0.92 | Caco-2 | -4.591 |
| MDCK | -4.836 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.111 | PPB | 81.602 |
| VD | 1.483 | Fu | 0.839 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.56 | CYP1A2 substrate | 0.785 |
| CYP2A6 substrate | 0.845 | CYP2B6 substrate | 0.842 |
| CYP2C19 inhibitor | 0.345 | CYP2C19 substrate | 0.921 |
| CYP2C8 substrate | 0.805 | CYP2C9 inhibitor | 0.178 |
| CYP2C9 substrate | 0.998 | CYP2D6 inhibitor | 0.009 |
| CYP2D6 substrate | 0.999 | CYP2E1 substrate | 0.485 |
| CYP3A4 inhibitor | 0.009 | CYP3A4 substrate | 0.989 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.191 | CL | 7.664 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.459 | Hepatotoxicity | 0.197 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.365 |
| FDAMDD | 0.467 | Skin Sensitization | 0.829 |
| Carcinogenicity | 0.005 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.924 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.03 | IGC50 | 2.759 |
| LC50FM | 4.117 | LC50DM | 2.761 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.188 | NR-AR-LBD | 0.209 |
| NR-AhR | 0.948 | NR-Aromatase | 0.047 |
| NR-ER | 0.309 | NR-ER-LBD | 0.283 |
| NR-PPAR-gamma | 0.505 | SR-ARE | 0.261 |
| SR-ATAD5 | 0.524 | SR-HSE | 0.065 |
| SR-MMP | 0.542 | SR-p53 | 0.016 |
Similar covalent drugs
No similar covalent drugs found for this compound.