Compound information
- Natural Products
- ZC2418989
- Molecular Formula
- C18H15NO2
- Molecular Weight
- 277.11027872 g/mol
- Structure
-
- IUPAC Name
- 2-naphthyl N-methyl-N-phenyl-carbamate
- InChI
- InChI=1S/C18H15NO2/c1-19(16-9-3-2-4-10-16)18(20)21-17-12-11-14-7-5-6-8-15(14)13-17/h2-13H,1H3
- InChI Key
- MIHRRNPBDPDSJM-UHFFFAOYSA-N
- SMILES
- CN(C(=O)Oc1ccc2ccccc2c1)c1ccccc1
- Source
- ZINC000004818901
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 3 |
| Heteroatom Count | 3 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 29.54 Å2 | LogP | 4.285 |
| LogS | -5.311 | LogD | 3.863 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.173 | Pgp substrate | 0.12 |
| HIA | 0.962 | F20 % | 0.979 |
| F30 % | 0.801 | Caco-2 | -4.54 |
| MDCK | -4.636 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.057 | PPB | 96.643 |
| VD | 1.188 | Fu | 1.508 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.992 | CYP1A2 substrate | 0.817 |
| CYP2A6 substrate | 0.687 | CYP2B6 substrate | 0.799 |
| CYP2C19 inhibitor | 0.926 | CYP2C19 substrate | 0.805 |
| CYP2C8 substrate | 0.768 | CYP2C9 inhibitor | 0.589 |
| CYP2C9 substrate | 0.399 | CYP2D6 inhibitor | 0.204 |
| CYP2D6 substrate | 0.699 | CYP2E1 substrate | 0.923 |
| CYP3A4 inhibitor | 0.085 | CYP3A4 substrate | 0.98 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.772 | CL | 7.118 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.406 | Hepatotoxicity | 0.905 |
| Mutagenicity | 0.364 | Rat Oral Acute Toxicity | 0.026 |
| FDAMDD | 0.477 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.961 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.546 | Respiratory Toxicity | 0.429 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.661 | IGC50 | 4.573 |
| LC50FM | 5.593 | LC50DM | 5.224 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.474 | NR-AR-LBD | 0.245 |
| NR-AhR | 0.621 | NR-Aromatase | 0.149 |
| NR-ER | 0.899 | NR-ER-LBD | 0.611 |
| NR-PPAR-gamma | 0.783 | SR-ARE | 0.735 |
| SR-ATAD5 | 0.727 | SR-HSE | 0.412 |
| SR-MMP | 0.825 | SR-p53 | 0.768 |
Similar covalent drugs
No similar covalent drugs found for this compound.