Compound information
- Natural Products
- ZC3158652
- Molecular Formula
- C27H24N2O3
- Molecular Weight
- 424.178692628 g/mol
- Structure
-
- IUPAC Name
- 1,3-bis(4-benzyloxyphenyl)urea
- InChI
- InChI=1S/C27H24N2O3/c30-27(28-23-11-15-25(16-12-23)31-19-21-7-3-1-4-8-21)29-24-13-17-26(18-14-24)32-20-22-9-5-2-6-10-22/h1-18H,19-20H2,(H2,28,29,30)
- InChI Key
- LOKATTXGDDYDJB-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(OCc2ccccc2)cc1)Nc1ccc(OCc2ccccc2)cc1
- Source
- ZINC000001718881
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 32 | Ring Count | 4 |
| Heteroatom Count | 5 | Rotatable Bond Count | 8 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 59.59 Å2 | LogP | 5.373 |
| LogS | -7.408 | LogD | 3.4 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.099 | Pgp substrate | 0.69 |
| HIA | 0.967 | F20 % | 0.99 |
| F30 % | 0.43 | Caco-2 | -4.962 |
| MDCK | -4.871 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.004 | PPB | 98.464 |
| VD | 0.672 | Fu | 2.528 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.115 | CYP1A2 substrate | 0.768 |
| CYP2A6 substrate | 0.435 | CYP2B6 substrate | 0.564 |
| CYP2C19 inhibitor | 0.901 | CYP2C19 substrate | 0.859 |
| CYP2C8 substrate | 0.936 | CYP2C9 inhibitor | 0.529 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.204 |
| CYP2D6 substrate | 0.979 | CYP2E1 substrate | 0.542 |
| CYP3A4 inhibitor | 0.024 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.27 | CL | 9.08 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.549 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.357 | Rat Oral Acute Toxicity | 0.004 |
| FDAMDD | 0.388 | Skin Sensitization | 0.996 |
| Carcinogenicity | 0.869 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.008 | Respiratory Toxicity | 0.096 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.446 | IGC50 | 5.999 |
| LC50FM | 4.781 | LC50DM | 5.674 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.52 | NR-AR-LBD | 0.174 |
| NR-AhR | 0.931 | NR-Aromatase | 0.297 |
| NR-ER | 0.952 | NR-ER-LBD | 0.663 |
| NR-PPAR-gamma | 0.565 | SR-ARE | 0.875 |
| SR-ATAD5 | 0.767 | SR-HSE | 0.248 |
| SR-MMP | 0.823 | SR-p53 | 0.824 |
Similar covalent drugs
No similar covalent drugs found for this compound.