Compound information
- Natural Products
- ZC1138331
- Molecular Formula
- C14H14N2O3
- Molecular Weight
- 258.100442308 g/mol
- Structure
-
- IUPAC Name
- methyl N-[(E)-(2-methoxy-1-naphthyl)methyleneamino]carbamate
- InChI
- InChI=1S/C14H14N2O3/c1-18-13-8-7-10-5-3-4-6-11(10)12(13)9-15-16-14(17)19-2/h3-9H,1-2H3,(H,16,17)/b15-9+
- InChI Key
- UWWUMGHKJNGVMD-OQLLNIDSSA-N
- SMILES
- COC(=O)N/N=C/c1c(OC)ccc2ccccc12
- Source
- ZINC000000491975
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 59.92 Å2 | LogP | 3.213 |
| LogS | -4.352 | LogD | 3.071 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.011 | Pgp substrate | 0.963 |
| HIA | 0.964 | F20 % | 0.988 |
| F30 % | 0.731 | Caco-2 | -4.368 |
| MDCK | -4.616 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.027 | PPB | 87.494 |
| VD | 0.357 | Fu | 1.37 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.989 | CYP1A2 substrate | 0.791 |
| CYP2A6 substrate | 0.808 | CYP2B6 substrate | 0.656 |
| CYP2C19 inhibitor | 0.308 | CYP2C19 substrate | 0.802 |
| CYP2C8 substrate | 0.74 | CYP2C9 inhibitor | 0.086 |
| CYP2C9 substrate | 0.093 | CYP2D6 inhibitor | 0.466 |
| CYP2D6 substrate | 0.742 | CYP2E1 substrate | 0.844 |
| CYP3A4 inhibitor | 0.109 | CYP3A4 substrate | 0.959 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.849 | CL | 3.789 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.006 | Hepatotoxicity | 0.897 |
| Mutagenicity | 0.359 | Rat Oral Acute Toxicity | 0.038 |
| FDAMDD | 0.162 | Skin Sensitization | 0.964 |
| Carcinogenicity | 0.271 | Eye Corrosion | 0.006 |
| Eye Irritation | 0.007 | Respiratory Toxicity | 0.202 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.731 | IGC50 | 3.406 |
| LC50FM | 4.621 | LC50DM | 5.814 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.152 | NR-AR-LBD | 0.314 |
| NR-AhR | 0.969 | NR-Aromatase | 0.071 |
| NR-ER | 0.593 | NR-ER-LBD | 0.521 |
| NR-PPAR-gamma | 0.602 | SR-ARE | 0.647 |
| SR-ATAD5 | 0.738 | SR-HSE | 0.485 |
| SR-MMP | 0.024 | SR-p53 | 0.532 |
Similar covalent drugs
No similar covalent drugs found for this compound.