Compound information
- Natural Products
- ZC2770802
- Molecular Formula
- C18H15NO2
- Molecular Weight
- 277.11027872 g/mol
- Structure
-
- IUPAC Name
- benzyl N-(2-naphthyl)carbamate
- InChI
- InChI=1S/C18H15NO2/c20-18(21-13-14-6-2-1-3-7-14)19-17-11-10-15-8-4-5-9-16(15)12-17/h1-12H,13H2,(H,19,20)
- InChI Key
- DZXYSERXDONXGM-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc2ccccc2c1)OCc1ccccc1
- Source
- ZINC000138848597
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 3 |
| Heteroatom Count | 3 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 38.33 Å2 | LogP | 4.468 |
| LogS | -5.84 | LogD | 4.065 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.243 | Pgp substrate | 0.216 |
| HIA | 0.965 | F20 % | 0.992 |
| F30 % | 0.391 | Caco-2 | -4.444 |
| MDCK | -4.708 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.135 | PPB | 97.977 |
| VD | 0.326 | Fu | 1.693 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.848 |
| CYP2A6 substrate | 0.662 | CYP2B6 substrate | 0.713 |
| CYP2C19 inhibitor | 0.967 | CYP2C19 substrate | 0.87 |
| CYP2C8 substrate | 0.852 | CYP2C9 inhibitor | 0.471 |
| CYP2C9 substrate | 0.996 | CYP2D6 inhibitor | 0.816 |
| CYP2D6 substrate | 0.903 | CYP2E1 substrate | 0.921 |
| CYP3A4 inhibitor | 0.113 | CYP3A4 substrate | 0.981 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.514 | CL | 9.341 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.122 | Hepatotoxicity | 0.986 |
| Mutagenicity | 0.953 | Rat Oral Acute Toxicity | 0.009 |
| FDAMDD | 0.529 | Skin Sensitization | 0.994 |
| Carcinogenicity | 0.926 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.191 | Respiratory Toxicity | 0.161 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.927 | IGC50 | 4.548 |
| LC50FM | 5.139 | LC50DM | 6.128 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.272 | NR-AR-LBD | 0.247 |
| NR-AhR | 0.954 | NR-Aromatase | 0.097 |
| NR-ER | 0.903 | NR-ER-LBD | 0.569 |
| NR-PPAR-gamma | 0.797 | SR-ARE | 0.807 |
| SR-ATAD5 | 0.775 | SR-HSE | 0.485 |
| SR-MMP | 0.919 | SR-p53 | 0.818 |
Similar covalent drugs
No similar covalent drugs found for this compound.