Compound information
- Natural Products
- ZC767392
- Molecular Formula
- C11H15NO4
- Molecular Weight
- 225.10010796 g/mol
- Structure
-
- IUPAC Name
- ethyl N-(3,5-dimethoxyphenyl)carbamate
- InChI
- InChI=1S/C11H15NO4/c1-4-16-11(13)12-8-5-9(14-2)7-10(6-8)15-3/h5-7H,4H2,1-3H3,(H,12,13)
- InChI Key
- VIZPOUZKKBQEHI-UHFFFAOYSA-N
- SMILES
- CCOC(=O)Nc1cc(OC)cc(OC)c1
- Source
- ZINC000013327609
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 56.79 Å2 | LogP | 2.506 |
| LogS | -2.952 | LogD | 2.83 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.093 | Pgp substrate | 0.003 |
| HIA | 0.962 | F20 % | 0.991 |
| F30 % | 0.802 | Caco-2 | -4.539 |
| MDCK | -4.658 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.905 | PPB | 84.283 |
| VD | 0.957 | Fu | 0.5 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.7 |
| CYP2A6 substrate | 0.529 | CYP2B6 substrate | 0.536 |
| CYP2C19 inhibitor | 0.924 | CYP2C19 substrate | 0.851 |
| CYP2C8 substrate | 0.696 | CYP2C9 inhibitor | 0.617 |
| CYP2C9 substrate | 0.021 | CYP2D6 inhibitor | 0.897 |
| CYP2D6 substrate | 0.921 | CYP2E1 substrate | 0.491 |
| CYP3A4 inhibitor | 0.85 | CYP3A4 substrate | 0.799 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.888 | CL | 10.652 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.032 | Hepatotoxicity | 0.526 |
| Mutagenicity | 0.111 | Rat Oral Acute Toxicity | 0.019 |
| FDAMDD | 0.359 | Skin Sensitization | 0.969 |
| Carcinogenicity | 0.206 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.308 | Respiratory Toxicity | 0.064 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.011 | IGC50 | 2.531 |
| LC50FM | 4.15 | LC50DM | 5.67 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.143 | NR-AR-LBD | 0.215 |
| NR-AhR | 0.615 | NR-Aromatase | 0.113 |
| NR-ER | 0.685 | NR-ER-LBD | 0.32 |
| NR-PPAR-gamma | 0.196 | SR-ARE | 0.322 |
| SR-ATAD5 | 0.67 | SR-HSE | 0.101 |
| SR-MMP | 0.02 | SR-p53 | 0.224 |
Similar covalent drugs
No similar covalent drugs found for this compound.