Compound information
- Natural Products
- ZC769215
- Molecular Formula
- C13H15NO
- Molecular Weight
- 201.1153641 g/mol
- Structure
-
- IUPAC Name
- 1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carbaldehyde
- InChI
- InChI=1S/C13H15NO/c15-9-10-7-11-3-1-5-14-6-2-4-12(8-10)13(11)14/h7-9H,1-6H2
- InChI Key
- XIIVBURSIWWDEO-UHFFFAOYSA-N
- SMILES
- O=Cc1cc2c3c(c1)CCCN3CCC2
- Source
- ZINC000004532632
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 3 |
| Heteroatom Count | 2 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 20.31 Å2 | LogP | 3.543 |
| LogS | -3.896 | LogD | 2.625 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.059 | Pgp substrate | 0.023 |
| HIA | 0.964 | F20 % | 0.977 |
| F30 % | 0.963 | Caco-2 | -4.701 |
| MDCK | -4.959 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.994 | PPB | 94.595 |
| VD | 1.733 | Fu | 0.67 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.914 | CYP1A2 substrate | 0.718 |
| CYP2A6 substrate | 0.694 | CYP2B6 substrate | 0.669 |
| CYP2C19 inhibitor | 0.874 | CYP2C19 substrate | 0.786 |
| CYP2C8 substrate | 0.675 | CYP2C9 inhibitor | 0.262 |
| CYP2C9 substrate | 0.098 | CYP2D6 inhibitor | 0.376 |
| CYP2D6 substrate | 0.952 | CYP2E1 substrate | 0.198 |
| CYP3A4 inhibitor | 0.212 | CYP3A4 substrate | 0.896 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.383 | CL | 5.316 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.689 | Hepatotoxicity | 0.99 |
| Mutagenicity | 0.933 | Rat Oral Acute Toxicity | 0.018 |
| FDAMDD | 0.687 | Skin Sensitization | 0.587 |
| Carcinogenicity | 0.052 | Eye Corrosion | 0.615 |
| Eye Irritation | 0.82 | Respiratory Toxicity | 0.974 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.486 | IGC50 | 4.089 |
| LC50FM | 4.589 | LC50DM | 5.119 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.549 | NR-AR-LBD | 0.3 |
| NR-AhR | 0.021 | NR-Aromatase | 0.084 |
| NR-ER | 0.553 | NR-ER-LBD | 0.406 |
| NR-PPAR-gamma | 0.397 | SR-ARE | 0.412 |
| SR-ATAD5 | 0.609 | SR-HSE | 0.104 |
| SR-MMP | 0.044 | SR-p53 | 0.635 |
Similar covalent drugs
No similar covalent drugs found for this compound.