Compound information
- Natural Products
- ZC726616
- Molecular Formula
- C10H13NO3
- Molecular Weight
- 195.089543276 g/mol
- Structure
-
- IUPAC Name
- ethyl N-(4-methoxyphenyl)carbamate
- InChI
- InChI=1S/C10H13NO3/c1-3-14-10(12)11-8-4-6-9(13-2)7-5-8/h4-7H,3H2,1-2H3,(H,11,12)
- InChI Key
- KUGFZNSGTFZXML-UHFFFAOYSA-N
- SMILES
- CCOC(=O)Nc1ccc(OC)cc1
- Source
- ZINC000000242829
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 47.56 Å2 | LogP | 2.302 |
| LogS | -2.498 | LogD | 2.459 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.099 | Pgp substrate | 0.018 |
| HIA | 0.966 | F20 % | 0.994 |
| F30 % | 0.605 | Caco-2 | -4.408 |
| MDCK | -4.546 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.958 | PPB | 57.705 |
| VD | 1.031 | Fu | 0.538 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.709 |
| CYP2A6 substrate | 0.822 | CYP2B6 substrate | 0.544 |
| CYP2C19 inhibitor | 0.714 | CYP2C19 substrate | 0.759 |
| CYP2C8 substrate | 0.746 | CYP2C9 inhibitor | 0.139 |
| CYP2C9 substrate | 0.961 | CYP2D6 inhibitor | 0.103 |
| CYP2D6 substrate | 0.811 | CYP2E1 substrate | 0.953 |
| CYP3A4 inhibitor | 0.007 | CYP3A4 substrate | 0.966 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.727 | CL | 11.442 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.036 | Hepatotoxicity | 0.696 |
| Mutagenicity | 0.573 | Rat Oral Acute Toxicity | 0.041 |
| FDAMDD | 0.081 | Skin Sensitization | 0.99 |
| Carcinogenicity | 0.668 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.398 | Respiratory Toxicity | 0.229 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.931 | IGC50 | 3.283 |
| LC50FM | 4.075 | LC50DM | 6.261 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.129 | NR-AR-LBD | 0.203 |
| NR-AhR | 0.78 | NR-Aromatase | 0.054 |
| NR-ER | 0.796 | NR-ER-LBD | 0.35 |
| NR-PPAR-gamma | 0.313 | SR-ARE | 0.287 |
| SR-ATAD5 | 0.67 | SR-HSE | 0.12 |
| SR-MMP | 0.14 | SR-p53 | 0.441 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.