Compound information
- Natural Products
- ZC1763527
- Molecular Formula
- C15H19N3O2S
- Molecular Weight
- 305.119797848 g/mol
- Structure
-
- IUPAC Name
- 1-[(1R)-4-hydroxy-1-methyl-butyl]-3-(5-phenylthiazol-2-yl)urea
- InChI
- InChI=1S/C15H19N3O2S/c1-11(6-5-9-19)17-14(20)18-15-16-10-13(21-15)12-7-3-2-4-8-12/h2-4,7-8,10-11,19H,5-6,9H2,1H3,(H2,16,17,18,20)/t11-/m1/s1
- InChI Key
- FROVJFBYSUFCFK-LLVKDONJSA-N
- SMILES
- C[C@H](CCCO)NC(=O)Nc1ncc(-c2ccccc2)s1
- Source
- ZINC000079074398
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 74.25 Å2 | LogP | 2.894 |
| LogS | -3.425 | LogD | 3.428 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.028 | Pgp substrate | 0.415 |
| HIA | 0.897 | F20 % | 0.992 |
| F30 % | 0.582 | Caco-2 | -4.835 |
| MDCK | -4.96 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.02 | PPB | 90.951 |
| VD | 1.268 | Fu | 1.215 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.936 | CYP1A2 substrate | 0.729 |
| CYP2A6 substrate | 0.77 | CYP2B6 substrate | 0.768 |
| CYP2C19 inhibitor | 0.71 | CYP2C19 substrate | 0.828 |
| CYP2C8 substrate | 0.643 | CYP2C9 inhibitor | 0.786 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.004 |
| CYP2D6 substrate | 0.978 | CYP2E1 substrate | 0.828 |
| CYP3A4 inhibitor | 0.065 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.377 | CL | 7.129 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.006 | Hepatotoxicity | 0.108 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.027 |
| FDAMDD | 0.219 | Skin Sensitization | 0.86 |
| Carcinogenicity | 0.007 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.847 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.237 | IGC50 | 2.278 |
| LC50FM | 3.551 | LC50DM | 3.447 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.57 | NR-AR-LBD | 0.25 |
| NR-AhR | 0.88 | NR-Aromatase | 0.042 |
| NR-ER | 0.452 | NR-ER-LBD | 0.285 |
| NR-PPAR-gamma | 0.507 | SR-ARE | 0.181 |
| SR-ATAD5 | 0.602 | SR-HSE | 0.069 |
| SR-MMP | 0.571 | SR-p53 | 0.07 |
Similar covalent drugs
No similar covalent drugs found for this compound.