Compound information
- Natural Products
- ZC111437
- Molecular Formula
- C11H13N3O5
- Molecular Weight
- 267.085520516 g/mol
- Structure
-
- IUPAC Name
- 2-carbamoyloxyethyl 4-ureidobenzoate
- InChI
- InChI=1S/C11H13N3O5/c12-10(16)14-8-3-1-7(2-4-8)9(15)18-5-6-19-11(13)17/h1-4H,5-6H2,(H2,13,17)(H3,12,14,16)
- InChI Key
- GDJKWZGDHHRIRE-UHFFFAOYSA-N
- SMILES
- NC(=O)Nc1ccc(C(=O)OCCOC(N)=O)cc1
- Source
- ZINC000072313504
Warheads
- Urea carbonyl
-
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 1 |
| Heteroatom Count | 8 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 133.74 Å2 | LogP | 0.568 |
| LogS | -2.485 | LogD | 0.005 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.09 | Pgp substrate | 0.124 |
| HIA | 0.939 | F20 % | 0.002 |
| F30 % | 0.0 | Caco-2 | -5.22 |
| MDCK | -5.114 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.912 | PPB | 64.531 |
| VD | 0.687 | Fu | 0.135 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.015 | CYP1A2 substrate | 0.597 |
| CYP2A6 substrate | 0.456 | CYP2B6 substrate | 0.495 |
| CYP2C19 inhibitor | 0.075 | CYP2C19 substrate | 0.61 |
| CYP2C8 substrate | 0.577 | CYP2C9 inhibitor | 0.231 |
| CYP2C9 substrate | 0.97 | CYP2D6 inhibitor | 0.779 |
| CYP2D6 substrate | 0.419 | CYP2E1 substrate | 0.617 |
| CYP3A4 inhibitor | 0.012 | CYP3A4 substrate | 0.387 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.189 | CL | 9.85 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.011 | Hepatotoxicity | 0.138 |
| Mutagenicity | 0.198 | Rat Oral Acute Toxicity | 0.004 |
| FDAMDD | 0.045 | Skin Sensitization | 0.238 |
| Carcinogenicity | 0.435 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.001 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.096 | IGC50 | 2.222 |
| LC50FM | 3.332 | LC50DM | 1.303 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.287 | NR-AR-LBD | 0.221 |
| NR-AhR | 0.132 | NR-Aromatase | 0.024 |
| NR-ER | 0.543 | NR-ER-LBD | 0.46 |
| NR-PPAR-gamma | 0.312 | SR-ARE | 0.056 |
| SR-ATAD5 | 0.558 | SR-HSE | 0.137 |
| SR-MMP | 0.017 | SR-p53 | 0.581 |
Similar covalent drugs
No similar covalent drugs found for this compound.