Compound information
- Natural Products
- NACP90696
- Molecular Formula
- C13H15NO2
- Molecular Weight
- 217.11027872 g/mol
- Structure
-
- IUPAC Name
- 6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbaldehyde
- InChI
- InChI=1S/C13H15NO2/c15-8-10-7-9-3-1-5-14-6-2-4-11(12(9)14)13(10)16/h7-8,16H,1-6H2
- InChI Key
- NRZXBDYODHLZBF-UHFFFAOYSA-N
- SMILES
- O=CC=1C=C2C3=C(C1O)CCCN3CCC2
- CAS
- 63149-33-7
- SuperClass
- Organoheterocyclic compounds
- Class
- Quinolines and derivatives
- SubClass
- Hydroquinolines
- Source
- CNP0075532
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 3 |
| Heteroatom Count | 3 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 40.54 Å2 | LogP | 3.575 |
| LogS | -4.437 | LogD | 2.236 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.084 | Pgp substrate | 0.022 |
| HIA | 0.959 | F20 % | 0.982 |
| F30 % | 0.968 | Caco-2 | -5.178 |
| MDCK | -5.064 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.676 | PPB | 93.426 |
| VD | 1.53 | Fu | 1.136 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.797 | CYP1A2 substrate | 0.637 |
| CYP2A6 substrate | 0.681 | CYP2B6 substrate | 0.694 |
| CYP2C19 inhibitor | 0.49 | CYP2C19 substrate | 0.495 |
| CYP2C8 substrate | 0.537 | CYP2C9 inhibitor | 0.409 |
| CYP2C9 substrate | 0.145 | CYP2D6 inhibitor | 0.233 |
| CYP2D6 substrate | 0.92 | CYP2E1 substrate | 0.151 |
| CYP3A4 inhibitor | 0.043 | CYP3A4 substrate | 0.66 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.458 | CL | 4.885 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.613 | Hepatotoxicity | 0.966 |
| Mutagenicity | 0.981 | Rat Oral Acute Toxicity | 0.074 |
| FDAMDD | 0.483 | Skin Sensitization | 0.949 |
| Carcinogenicity | 0.648 | Eye Corrosion | 0.031 |
| Eye Irritation | 0.42 | Respiratory Toxicity | 0.968 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.253 | IGC50 | 4.505 |
| LC50FM | 4.892 | LC50DM | 5.112 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.507 | NR-AR-LBD | 0.777 |
| NR-AhR | 0.308 | NR-Aromatase | 0.132 |
| NR-ER | 0.56 | NR-ER-LBD | 0.543 |
| NR-PPAR-gamma | 0.918 | SR-ARE | 0.79 |
| SR-ATAD5 | 0.749 | SR-HSE | 0.827 |
| SR-MMP | 0.905 | SR-p53 | 0.847 |
Similar covalent drugs
No similar covalent drugs found for this compound.