Compound information
- Natural Products
- ZC3038785
- Molecular Formula
- C20H15NO3
- Molecular Weight
- 317.10519334 g/mol
- Structure
-
- IUPAC Name
- benzyl N-dibenzofuran-3-ylcarbamate
- InChI
- InChI=1S/C20H15NO3/c22-20(23-13-14-6-2-1-3-7-14)21-15-10-11-17-16-8-4-5-9-18(16)24-19(17)12-15/h1-12H,13H2,(H,21,22)
- InChI Key
- HWCOWDHVQQUZBV-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc2c(c1)oc1ccccc12)OCc1ccccc1
- Source
- ZINC000005065606
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 4 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 51.47 Å2 | LogP | 4.985 |
| LogS | -6.397 | LogD | 3.909 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.213 | Pgp substrate | 0.12 |
| HIA | 0.964 | F20 % | 0.993 |
| F30 % | 0.606 | Caco-2 | -4.654 |
| MDCK | -4.778 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.267 | PPB | 96.887 |
| VD | 0.687 | Fu | 1.646 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.897 |
| CYP2A6 substrate | 0.699 | CYP2B6 substrate | 0.748 |
| CYP2C19 inhibitor | 0.923 | CYP2C19 substrate | 0.896 |
| CYP2C8 substrate | 0.896 | CYP2C9 inhibitor | 0.667 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.861 |
| CYP2D6 substrate | 0.951 | CYP2E1 substrate | 0.896 |
| CYP3A4 inhibitor | 0.424 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.389 | CL | 6.994 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.095 | Hepatotoxicity | 0.969 |
| Mutagenicity | 0.813 | Rat Oral Acute Toxicity | 0.083 |
| FDAMDD | 0.638 | Skin Sensitization | 0.757 |
| Carcinogenicity | 0.966 | Eye Corrosion | 0.007 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.595 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.227 | IGC50 | 4.785 |
| LC50FM | 5.149 | LC50DM | 6.162 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.424 | NR-AR-LBD | 0.615 |
| NR-AhR | 0.984 | NR-Aromatase | 0.607 |
| NR-ER | 0.854 | NR-ER-LBD | 0.634 |
| NR-PPAR-gamma | 0.902 | SR-ARE | 0.919 |
| SR-ATAD5 | 0.828 | SR-HSE | 0.875 |
| SR-MMP | 0.928 | SR-p53 | 0.89 |
Similar covalent drugs
No similar covalent drugs found for this compound.