Compound information
- Natural Products
- ZC3137174
- Molecular Formula
- C21H15N3O3S
- Molecular Weight
- 389.08341234 g/mol
- Structure
-
- IUPAC Name
- 1-(1,3-benzodioxol-5-yl)-3-[4-(2-naphthyl)thiazol-2-yl]urea
- InChI
- InChI=1S/C21H15N3O3S/c25-20(22-16-7-8-18-19(10-16)27-12-26-18)24-21-23-17(11-28-21)15-6-5-13-3-1-2-4-14(13)9-15/h1-11H,12H2,(H2,22,23,24,25)
- InChI Key
- ZRFYYPPFINKMIU-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc2c(c1)OCO2)Nc1nc(-c2ccc3ccccc3c2)cs1
- Source
- ZINC000584906323
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 5 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 72.48 Å2 | LogP | 5.155 |
| LogS | -6.002 | LogD | 5.212 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.133 | Pgp substrate | 0.001 |
| HIA | 0.96 | F20 % | 0.991 |
| F30 % | 0.553 | Caco-2 | -4.87 |
| MDCK | -4.693 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.023 | PPB | 97.701 |
| VD | 0.947 | Fu | 1.899 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.942 | CYP1A2 substrate | 0.838 |
| CYP2A6 substrate | 0.312 | CYP2B6 substrate | 0.735 |
| CYP2C19 inhibitor | 0.633 | CYP2C19 substrate | 0.894 |
| CYP2C8 substrate | 0.829 | CYP2C9 inhibitor | 0.478 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.905 |
| CYP2D6 substrate | 0.977 | CYP2E1 substrate | 0.767 |
| CYP3A4 inhibitor | 0.973 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.304 | CL | 14.157 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.254 | Hepatotoxicity | 0.848 |
| Mutagenicity | 0.915 | Rat Oral Acute Toxicity | 0.002 |
| FDAMDD | 0.228 | Skin Sensitization | 0.809 |
| Carcinogenicity | 0.881 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.907 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.787 | IGC50 | 4.33 |
| LC50FM | 4.927 | LC50DM | 6.382 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.871 | NR-AR-LBD | 0.406 |
| NR-AhR | 0.994 | NR-Aromatase | 0.05 |
| NR-ER | 0.9 | NR-ER-LBD | 0.76 |
| NR-PPAR-gamma | 0.884 | SR-ARE | 0.941 |
| SR-ATAD5 | 0.893 | SR-HSE | 0.495 |
| SR-MMP | 0.932 | SR-p53 | 0.919 |
Similar covalent drugs
No similar covalent drugs found for this compound.