Compound information
- Natural Products
- ZC2681344
- Molecular Formula
- C24H23N3O5
- Molecular Weight
- 433.163770836 g/mol
- Structure
-
- IUPAC Name
- [3-(propylcarbamoylamino)phenyl] 4-(4-carbamoylphenoxy)benzoate
- InChI
- InChI=1S/C24H23N3O5/c1-2-14-26-24(30)27-18-4-3-5-21(15-18)32-23(29)17-8-12-20(13-9-17)31-19-10-6-16(7-11-19)22(25)28/h3-13,15H,2,14H2,1H3,(H2,25,28)(H2,26,27,30)
- InChI Key
- SPPOKDNKECKOEK-UHFFFAOYSA-N
- SMILES
- CCCNC(=O)Nc1cccc(OC(=O)c2ccc(Oc3ccc(C(N)=O)cc3)cc2)c1
- Source
- ZINC000729904925
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 32 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 8 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 119.75 Å2 | LogP | 4.03 |
| LogS | -6.612 | LogD | 3.569 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.005 | Pgp substrate | 0.169 |
| HIA | 0.966 | F20 % | 0.657 |
| F30 % | 0.007 | Caco-2 | -5.258 |
| MDCK | -5.874 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.069 | PPB | 88.599 |
| VD | 0.834 | Fu | 2.031 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.608 | CYP1A2 substrate | 0.711 |
| CYP2A6 substrate | 0.284 | CYP2B6 substrate | 0.613 |
| CYP2C19 inhibitor | 0.851 | CYP2C19 substrate | 0.792 |
| CYP2C8 substrate | 0.731 | CYP2C9 inhibitor | 0.836 |
| CYP2C9 substrate | 0.157 | CYP2D6 inhibitor | 0.455 |
| CYP2D6 substrate | 0.773 | CYP2E1 substrate | 0.414 |
| CYP3A4 inhibitor | 0.235 | CYP3A4 substrate | 0.69 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.495 | CL | 4.162 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.034 | Hepatotoxicity | 0.948 |
| Mutagenicity | 0.022 | Rat Oral Acute Toxicity | 0.003 |
| FDAMDD | 0.732 | Skin Sensitization | 0.979 |
| Carcinogenicity | 0.485 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.027 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.872 | IGC50 | 4.797 |
| LC50FM | 3.659 | LC50DM | 3.728 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.384 | NR-AR-LBD | 0.204 |
| NR-AhR | 0.272 | NR-Aromatase | 0.076 |
| NR-ER | 0.867 | NR-ER-LBD | 0.663 |
| NR-PPAR-gamma | 0.56 | SR-ARE | 0.804 |
| SR-ATAD5 | 0.641 | SR-HSE | 0.116 |
| SR-MMP | 0.838 | SR-p53 | 0.663 |
Similar covalent drugs
No similar covalent drugs found for this compound.