Compound information
- Natural Products
- ZC1779983
- Molecular Formula
- C15H14N4O3S
- Molecular Weight
- 330.078661308 g/mol
- Structure
-
- IUPAC Name
- 1-[5-(2-furyl)-1,3,4-thiadiazol-2-yl]-3-[(4-methoxyphenyl)methyl]urea
- InChI
- InChI=1S/C15H14N4O3S/c1-21-11-6-4-10(5-7-11)9-16-14(20)17-15-19-18-13(23-15)12-3-2-8-22-12/h2-8H,9H2,1H3,(H2,16,17,19,20)
- InChI Key
- HTULAQBIRHWTLN-UHFFFAOYSA-N
- SMILES
- COc1ccc(CNC(=O)Nc2nnc(-c3ccco3)s2)cc1
- Source
- ZINC000047783442
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 89.28 Å2 | LogP | 2.855 |
| LogS | -3.947 | LogD | 2.906 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.781 | Pgp substrate | 0.009 |
| HIA | 0.957 | F20 % | 0.994 |
| F30 % | 0.22 | Caco-2 | -4.854 |
| MDCK | -4.815 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.048 | PPB | 100.919 |
| VD | 0.6 | Fu | 1.752 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.997 | CYP1A2 substrate | 0.84 |
| CYP2A6 substrate | 0.397 | CYP2B6 substrate | 0.674 |
| CYP2C19 inhibitor | 0.851 | CYP2C19 substrate | 0.868 |
| CYP2C8 substrate | 0.822 | CYP2C9 inhibitor | 0.937 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.23 |
| CYP2D6 substrate | 0.966 | CYP2E1 substrate | 0.336 |
| CYP3A4 inhibitor | 0.801 | CYP3A4 substrate | 0.995 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.329 | CL | 8.26 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.093 | Hepatotoxicity | 0.874 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.049 |
| FDAMDD | 0.122 | Skin Sensitization | 0.534 |
| Carcinogenicity | 0.033 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.784 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.517 | IGC50 | 2.794 |
| LC50FM | 4.434 | LC50DM | 1.812 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.449 | NR-AR-LBD | 0.255 |
| NR-AhR | 0.95 | NR-Aromatase | 0.031 |
| NR-ER | 0.694 | NR-ER-LBD | 0.269 |
| NR-PPAR-gamma | 0.555 | SR-ARE | 0.667 |
| SR-ATAD5 | 0.704 | SR-HSE | 0.045 |
| SR-MMP | 0.497 | SR-p53 | 0.066 |
Similar covalent drugs
No similar covalent drugs found for this compound.