Compound information
- Natural Products
- ZC1204443
- Molecular Formula
- C17H19NO3
- Molecular Weight
- 285.136493468 g/mol
- Structure
-
- IUPAC Name
- N-tert-butyl-2-[(1-formyl-2-naphthyl)oxy]acetamide
- InChI
- InChI=1S/C17H19NO3/c1-17(2,3)18-16(20)11-21-15-9-8-12-6-4-5-7-13(12)14(15)10-19/h4-10H,11H2,1-3H3,(H,18,20)
- InChI Key
- VFDBBCYKOKWFKG-UHFFFAOYSA-N
- SMILES
- CC(C)(C)NC(=O)COc1ccc2ccccc2c1C=O
- Source
- ZINC000005653529
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 55.4 Å2 | LogP | 3.08 |
| LogS | -4.171 | LogD | 3.147 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.024 | Pgp substrate | 0.006 |
| HIA | 0.962 | F20 % | 0.994 |
| F30 % | 0.983 | Caco-2 | -4.435 |
| MDCK | -4.726 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.402 | PPB | 94.76 |
| VD | 2.645 | Fu | 1.46 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.977 | CYP1A2 substrate | 0.58 |
| CYP2A6 substrate | 0.651 | CYP2B6 substrate | 0.702 |
| CYP2C19 inhibitor | 0.842 | CYP2C19 substrate | 0.845 |
| CYP2C8 substrate | 0.726 | CYP2C9 inhibitor | 0.238 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.005 |
| CYP2D6 substrate | 0.975 | CYP2E1 substrate | 0.39 |
| CYP3A4 inhibitor | 0.486 | CYP3A4 substrate | 0.986 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.615 | CL | 7.911 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.682 | Hepatotoxicity | 0.304 |
| Mutagenicity | 0.012 | Rat Oral Acute Toxicity | 0.023 |
| FDAMDD | 0.317 | Skin Sensitization | 0.698 |
| Carcinogenicity | 0.454 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.222 | Respiratory Toxicity | 0.976 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.22 | IGC50 | 3.677 |
| LC50FM | 4.504 | LC50DM | 4.734 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.064 | NR-AR-LBD | 0.324 |
| NR-AhR | 0.477 | NR-Aromatase | 0.033 |
| NR-ER | 0.419 | NR-ER-LBD | 0.505 |
| NR-PPAR-gamma | 0.853 | SR-ARE | 0.332 |
| SR-ATAD5 | 0.522 | SR-HSE | 0.609 |
| SR-MMP | 0.78 | SR-p53 | 0.838 |
Similar covalent drugs
No similar covalent drugs found for this compound.