Compound information
- Natural Products
- ZC535967
- Molecular Formula
- C17H14N4O5
- Molecular Weight
- 354.096419548 g/mol
- Structure
-
- IUPAC Name
- 1,3-bis[(Z)-1,3-benzodioxol-5-ylmethyleneamino]urea
- InChI
- InChI=1S/C17H14N4O5/c22-17(20-18-7-11-1-3-13-15(5-11)25-9-23-13)21-19-8-12-2-4-14-16(6-12)26-10-24-14/h1-8H,9-10H2,(H2,20,21,22)/b18-7-,19-8-
- InChI Key
- VMYVZWHXBKXIBH-DZWUWFSDSA-N
- SMILES
- O=C(N/N=C\c1ccc2c(c1)OCO2)N/N=C\c1ccc2c(c1)OCO2
- Source
- ZINC000031628970
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 4 |
| Heteroatom Count | 9 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 7 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 102.77 Å2 | LogP | 3.655 |
| LogS | -5.991 | LogD | 3.294 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.118 | Pgp substrate | 0.0 |
| HIA | 0.961 | F20 % | 0.947 |
| F30 % | 0.171 | Caco-2 | -5.245 |
| MDCK | -4.991 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.025 | PPB | 88.339 |
| VD | 1.138 | Fu | 0.792 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.554 | CYP1A2 substrate | 0.723 |
| CYP2A6 substrate | 0.396 | CYP2B6 substrate | 0.7 |
| CYP2C19 inhibitor | 0.678 | CYP2C19 substrate | 0.882 |
| CYP2C8 substrate | 0.821 | CYP2C9 inhibitor | 0.586 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.971 |
| CYP2D6 substrate | 0.977 | CYP2E1 substrate | 0.925 |
| CYP3A4 inhibitor | 0.865 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.517 | CL | 6.49 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.861 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.549 | Rat Oral Acute Toxicity | 0.029 |
| FDAMDD | 0.453 | Skin Sensitization | 0.867 |
| Carcinogenicity | 0.922 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.059 | Respiratory Toxicity | 0.873 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.177 | IGC50 | 3.541 |
| LC50FM | 4.795 | LC50DM | 6.731 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.228 | NR-AR-LBD | 0.282 |
| NR-AhR | 0.011 | NR-Aromatase | 0.01 |
| NR-ER | 0.162 | NR-ER-LBD | 0.259 |
| NR-PPAR-gamma | 0.163 | SR-ARE | 0.079 |
| SR-ATAD5 | 0.57 | SR-HSE | 0.0 |
| SR-MMP | 0.01 | SR-p53 | 0.399 |
Similar covalent drugs
No similar covalent drugs found for this compound.