Compound information
- Natural Products
- ZC1730012
- Molecular Formula
- C15H15NO3
- Molecular Weight
- 257.10519334 g/mol
- Structure
-
- IUPAC Name
- benzyl N-(4-methoxyphenyl)carbamate
- InChI
- InChI=1S/C15H15NO3/c1-18-14-9-7-13(8-10-14)16-15(17)19-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,16,17)
- InChI Key
- DAFWYDWMSROEDV-UHFFFAOYSA-N
- SMILES
- COc1ccc(NC(=O)OCc2ccccc2)cc1
- Source
- ZINC000002838969
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 47.56 Å2 | LogP | 3.354 |
| LogS | -3.793 | LogD | 3.483 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.092 | Pgp substrate | 0.031 |
| HIA | 0.966 | F20 % | 0.995 |
| F30 % | 0.518 | Caco-2 | -4.446 |
| MDCK | -4.601 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.674 | PPB | 87.285 |
| VD | 0.404 | Fu | 1.417 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.801 |
| CYP2A6 substrate | 0.75 | CYP2B6 substrate | 0.649 |
| CYP2C19 inhibitor | 0.985 | CYP2C19 substrate | 0.889 |
| CYP2C8 substrate | 0.88 | CYP2C9 inhibitor | 0.829 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.734 |
| CYP2D6 substrate | 0.972 | CYP2E1 substrate | 0.857 |
| CYP3A4 inhibitor | 0.137 | CYP3A4 substrate | 0.923 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.6 | CL | 12.858 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.166 | Hepatotoxicity | 0.853 |
| Mutagenicity | 0.991 | Rat Oral Acute Toxicity | 0.008 |
| FDAMDD | 0.277 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.837 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.044 | Respiratory Toxicity | 0.124 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.585 | IGC50 | 4.302 |
| LC50FM | 4.697 | LC50DM | 6.404 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.163 | NR-AR-LBD | 0.213 |
| NR-AhR | 0.848 | NR-Aromatase | 0.076 |
| NR-ER | 0.875 | NR-ER-LBD | 0.423 |
| NR-PPAR-gamma | 0.44 | SR-ARE | 0.617 |
| SR-ATAD5 | 0.747 | SR-HSE | 0.168 |
| SR-MMP | 0.679 | SR-p53 | 0.588 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.