Compound information
- Natural Products
- ZC2599651
- Molecular Formula
- C19H17N3O3S
- Molecular Weight
- 367.099062404 g/mol
- Structure
-
- IUPAC Name
- 1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(4-phenylthiazol-2-yl)urea
- InChI
- InChI=1S/C19H17N3O3S/c1-12(14-7-8-16-17(9-14)25-11-24-16)20-18(23)22-19-21-15(10-26-19)13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H2,20,21,22,23)/t12-/m0/s1
- InChI Key
- WQSMXNDVDXTEBE-LBPRGKRZSA-N
- SMILES
- C[C@H](NC(=O)Nc1nc(-c2ccccc2)cs1)c1ccc2c(c1)OCO2
- Source
- ZINC000084651794
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 4 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 72.48 Å2 | LogP | 4.199 |
| LogS | -4.659 | LogD | 4.647 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.042 | Pgp substrate | 0.006 |
| HIA | 0.962 | F20 % | 0.992 |
| F30 % | 0.742 | Caco-2 | -4.666 |
| MDCK | -4.782 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.086 | PPB | 99.448 |
| VD | 0.914 | Fu | 1.722 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.866 |
| CYP2A6 substrate | 0.592 | CYP2B6 substrate | 0.789 |
| CYP2C19 inhibitor | 0.9 | CYP2C19 substrate | 0.963 |
| CYP2C8 substrate | 0.885 | CYP2C9 inhibitor | 0.742 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.922 |
| CYP2D6 substrate | 0.998 | CYP2E1 substrate | 0.534 |
| CYP3A4 inhibitor | 0.976 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.284 | CL | 14.764 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.114 | Hepatotoxicity | 0.645 |
| Mutagenicity | 0.074 | Rat Oral Acute Toxicity | 0.009 |
| FDAMDD | 0.306 | Skin Sensitization | 0.038 |
| Carcinogenicity | 0.037 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.004 | Respiratory Toxicity | 0.953 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.037 | IGC50 | 3.824 |
| LC50FM | 4.633 | LC50DM | 6.948 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.774 | NR-AR-LBD | 0.262 |
| NR-AhR | 0.979 | NR-Aromatase | 0.032 |
| NR-ER | 0.761 | NR-ER-LBD | 0.358 |
| NR-PPAR-gamma | 0.598 | SR-ARE | 0.749 |
| SR-ATAD5 | 0.802 | SR-HSE | 0.092 |
| SR-MMP | 0.916 | SR-p53 | 0.52 |
Similar covalent drugs
No similar covalent drugs found for this compound.