Compound information
- Natural Products
- ZC535523
- Molecular Formula
- C17H14N4O5
- Molecular Weight
- 354.096419548 g/mol
- Structure
-
- IUPAC Name
- 1,3-bis[(E)-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-NDILIQOGSA-N
- SMILES
- O=C(N/N=C/c1ccc2c(c1)OCO2)N/N=C/c1ccc2c(c1)OCO2
- Source
- ZINC000001040450
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 | 3.91 |
| LogS | -5.742 | LogD | 3.353 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.024 | Pgp substrate | 0.001 |
| HIA | 0.959 | F20 % | 0.948 |
| F30 % | 0.55 | Caco-2 | -4.995 |
| MDCK | -4.786 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.009 | PPB | 92.13 |
| VD | 0.493 | Fu | 1.56 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.912 | CYP1A2 substrate | 0.728 |
| CYP2A6 substrate | 0.436 | CYP2B6 substrate | 0.701 |
| CYP2C19 inhibitor | 0.258 | CYP2C19 substrate | 0.893 |
| CYP2C8 substrate | 0.78 | CYP2C9 inhibitor | 0.302 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.998 |
| CYP2D6 substrate | 0.98 | CYP2E1 substrate | 0.91 |
| CYP3A4 inhibitor | 0.695 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.736 | CL | 8.936 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.004 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.073 | Rat Oral Acute Toxicity | 0.006 |
| FDAMDD | 0.554 | Skin Sensitization | 0.86 |
| Carcinogenicity | 0.988 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.024 | Respiratory Toxicity | 0.505 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.828 | IGC50 | 3.75 |
| LC50FM | 5.02 | LC50DM | 6.313 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.329 | NR-AR-LBD | 0.277 |
| NR-AhR | 0.972 | NR-Aromatase | 0.031 |
| NR-ER | 0.519 | NR-ER-LBD | 0.411 |
| NR-PPAR-gamma | 0.314 | SR-ARE | 0.854 |
| SR-ATAD5 | 0.654 | SR-HSE | 0.303 |
| SR-MMP | 0.008 | SR-p53 | 0.052 |
Similar covalent drugs
No similar covalent drugs found for this compound.