Compound information
- Natural Products
- ZC768192
- Molecular Formula
- C14H17NO2
- Molecular Weight
- 231.125928784 g/mol
- Structure
-
- IUPAC Name
- 6-methoxy-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carbaldehyde
- InChI
- InChI=1S/C14H17NO2/c1-17-14-11(9-16)8-10-4-2-6-15-7-3-5-12(14)13(10)15/h8-9H,2-7H2,1H3
- InChI Key
- IUBIQSNHMJUCRI-UHFFFAOYSA-N
- SMILES
- COc1c(C=O)cc2c3c1CCCN3CCC2
- Source
- ZINC000000336544
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 3 |
| Heteroatom Count | 3 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 29.54 Å2 | LogP | 3.702 |
| LogS | -3.669 | LogD | 2.546 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.056 | Pgp substrate | 0.015 |
| HIA | 0.965 | F20 % | 0.989 |
| F30 % | 0.977 | Caco-2 | -4.748 |
| MDCK | -4.974 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.965 | PPB | 95.503 |
| VD | 1.111 | Fu | 0.846 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.629 |
| CYP2A6 substrate | 0.663 | CYP2B6 substrate | 0.713 |
| CYP2C19 inhibitor | 0.405 | CYP2C19 substrate | 0.479 |
| CYP2C8 substrate | 0.505 | CYP2C9 inhibitor | 0.307 |
| CYP2C9 substrate | 0.041 | CYP2D6 inhibitor | 0.359 |
| CYP2D6 substrate | 0.902 | CYP2E1 substrate | 0.119 |
| CYP3A4 inhibitor | 0.043 | CYP3A4 substrate | 0.831 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.264 | CL | 5.314 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.937 | Hepatotoxicity | 0.988 |
| Mutagenicity | 0.996 | Rat Oral Acute Toxicity | 0.078 |
| FDAMDD | 0.391 | Skin Sensitization | 0.781 |
| Carcinogenicity | 0.223 | Eye Corrosion | 0.134 |
| Eye Irritation | 0.275 | Respiratory Toxicity | 0.973 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.954 | IGC50 | 4.398 |
| LC50FM | 4.821 | LC50DM | 5.136 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.577 | NR-AR-LBD | 0.473 |
| NR-AhR | 0.041 | NR-Aromatase | 0.301 |
| NR-ER | 0.537 | NR-ER-LBD | 0.421 |
| NR-PPAR-gamma | 0.457 | SR-ARE | 0.294 |
| SR-ATAD5 | 0.66 | SR-HSE | 0.223 |
| SR-MMP | 0.187 | SR-p53 | 0.786 |
Similar covalent drugs
No similar covalent drugs found for this compound.