Compound information
- Natural Products
- ZC1242472
- Molecular Formula
- C15H19N3O2S
- Molecular Weight
- 305.119797848 g/mol
- Structure
-
- IUPAC Name
- 1-[(1S)-1-(hydroxymethyl)-2-methyl-propyl]-3-(5-phenylthiazol-2-yl)urea
- InChI
- InChI=1S/C15H19N3O2S/c1-10(2)12(9-19)17-14(20)18-15-16-8-13(21-15)11-6-4-3-5-7-11/h3-8,10,12,19H,9H2,1-2H3,(H2,16,17,18,20)/t12-/m1/s1
- InChI Key
- NMZNNPCKBUSEBT-GFCCVEGCSA-N
- SMILES
- CC(C)[C@@H](CO)NC(=O)Nc1ncc(-c2ccccc2)s1
- Source
- ZINC000079020974
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 | 74.25 Å2 | LogP | 3.117 |
| LogS | -3.614 | LogD | 3.611 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.019 | Pgp substrate | 0.044 |
| HIA | 0.96 | F20 % | 0.992 |
| F30 % | 0.921 | Caco-2 | -4.951 |
| MDCK | -4.905 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.043 | PPB | 96.853 |
| VD | 1.056 | Fu | 1.714 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.852 | CYP1A2 substrate | 0.785 |
| CYP2A6 substrate | 0.801 | CYP2B6 substrate | 0.782 |
| CYP2C19 inhibitor | 0.121 | CYP2C19 substrate | 0.924 |
| CYP2C8 substrate | 0.748 | CYP2C9 inhibitor | 0.795 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.003 |
| CYP2D6 substrate | 0.992 | CYP2E1 substrate | 0.448 |
| CYP3A4 inhibitor | 0.025 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.36 | CL | 9.297 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.003 | Hepatotoxicity | 0.406 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.007 |
| FDAMDD | 0.083 | Skin Sensitization | 0.146 |
| Carcinogenicity | 0.009 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.364 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.084 | IGC50 | 2.622 |
| LC50FM | 3.568 | LC50DM | 4.489 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.391 | NR-AR-LBD | 0.234 |
| NR-AhR | 0.901 | NR-Aromatase | 0.053 |
| NR-ER | 0.357 | NR-ER-LBD | 0.322 |
| NR-PPAR-gamma | 0.524 | SR-ARE | 0.098 |
| SR-ATAD5 | 0.604 | SR-HSE | 0.064 |
| SR-MMP | 0.676 | SR-p53 | 0.113 |
Similar covalent drugs
No similar covalent drugs found for this compound.