Compound information
- Natural Products
- ZC492626
- Molecular Formula
- C11H13IN2O3
- Molecular Weight
- 347.997090276 g/mol
- Structure
-
- IUPAC Name
- 3-ureidopropyl 4-iodobenzoate
- InChI
- InChI=1S/C11H13IN2O3/c12-9-4-2-8(3-5-9)10(15)17-7-1-6-14-11(13)16/h2-5H,1,6-7H2,(H3,13,14,16)
- InChI Key
- VWYIDYODEZOAGA-UHFFFAOYSA-N
- SMILES
- NC(=O)NCCCOC(=O)c1ccc(I)cc1
- Source
- ZINC000076090810
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 1 |
| Heteroatom Count | 6 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 81.42 Å2 | LogP | 2.549 |
| LogS | -3.702 | LogD | 1.967 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.598 | Pgp substrate | 0.153 |
| HIA | 0.967 | F20 % | 0.224 |
| F30 % | 0.004 | Caco-2 | -4.818 |
| MDCK | -4.913 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.948 | PPB | 92.179 |
| VD | 0.731 | Fu | 0.704 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.275 | CYP1A2 substrate | 0.671 |
| CYP2A6 substrate | 0.631 | CYP2B6 substrate | 0.627 |
| CYP2C19 inhibitor | 0.193 | CYP2C19 substrate | 0.708 |
| CYP2C8 substrate | 0.675 | CYP2C9 inhibitor | 0.038 |
| CYP2C9 substrate | 0.692 | CYP2D6 inhibitor | 0.706 |
| CYP2D6 substrate | 0.896 | CYP2E1 substrate | 0.83 |
| CYP3A4 inhibitor | 0.006 | CYP3A4 substrate | 0.798 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.367 | CL | 8.647 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.036 | Hepatotoxicity | 0.122 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.002 |
| FDAMDD | 0.043 | Skin Sensitization | 0.996 |
| Carcinogenicity | 0.002 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.006 | Respiratory Toxicity | 0.001 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.194 | IGC50 | 4.087 |
| LC50FM | 3.991 | LC50DM | 3.884 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.1 | NR-AR-LBD | 0.229 |
| NR-AhR | 0.008 | NR-Aromatase | 0.023 |
| NR-ER | 0.296 | NR-ER-LBD | 0.423 |
| NR-PPAR-gamma | 0.189 | SR-ARE | 0.03 |
| SR-ATAD5 | 0.336 | SR-HSE | 0.066 |
| SR-MMP | 0.006 | SR-p53 | 0.017 |
Similar covalent drugs
No similar covalent drugs found for this compound.