Compound information
- Natural Products
- ZC1727346
- Molecular Formula
- C16H17NO4
- Molecular Weight
- 287.115758024 g/mol
- Structure
-
- IUPAC Name
- benzyl N-(3,4-dimethoxyphenyl)carbamate
- InChI
- InChI=1S/C16H17NO4/c1-19-14-9-8-13(10-15(14)20-2)17-16(18)21-11-12-6-4-3-5-7-12/h3-10H,11H2,1-2H3,(H,17,18)
- InChI Key
- OTVUMLGDDPHHAH-UHFFFAOYSA-N
- SMILES
- COc1ccc(NC(=O)OCc2ccccc2)cc1OC
- Source
- ZINC000004841451
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 56.79 Å2 | LogP | 3.053 |
| LogS | -3.636 | LogD | 3.304 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.099 | Pgp substrate | 0.086 |
| HIA | 0.967 | F20 % | 0.995 |
| F30 % | 0.728 | Caco-2 | -4.439 |
| MDCK | -4.782 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.741 | PPB | 93.112 |
| VD | 0.458 | Fu | 1.362 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.832 |
| CYP2A6 substrate | 0.748 | CYP2B6 substrate | 0.699 |
| CYP2C19 inhibitor | 0.979 | CYP2C19 substrate | 0.911 |
| CYP2C8 substrate | 0.883 | CYP2C9 inhibitor | 0.716 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.117 |
| CYP2D6 substrate | 0.96 | CYP2E1 substrate | 0.957 |
| CYP3A4 inhibitor | 0.255 | CYP3A4 substrate | 0.967 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.779 | CL | 11.158 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.385 | Hepatotoxicity | 0.351 |
| Mutagenicity | 0.958 | Rat Oral Acute Toxicity | 0.008 |
| FDAMDD | 0.199 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.775 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.016 | Respiratory Toxicity | 0.268 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.368 | IGC50 | 3.776 |
| LC50FM | 4.523 | LC50DM | 6.295 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.16 | NR-AR-LBD | 0.218 |
| NR-AhR | 0.867 | NR-Aromatase | 0.227 |
| NR-ER | 0.747 | NR-ER-LBD | 0.343 |
| NR-PPAR-gamma | 0.278 | SR-ARE | 0.629 |
| SR-ATAD5 | 0.739 | SR-HSE | 0.129 |
| SR-MMP | 0.735 | SR-p53 | 0.48 |
Similar covalent drugs
No similar covalent drugs found for this compound.