Compound information
- Natural Products
- ZC736116
- Molecular Formula
- C12H17NO2
- Molecular Weight
- 207.125928784 g/mol
- Structure
-
- IUPAC Name
- 3-(diethylaminomethyl)-4-hydroxy-benzaldehyde
- InChI
- InChI=1S/C12H17NO2/c1-3-13(4-2)8-11-7-10(9-14)5-6-12(11)15/h5-7,9,15H,3-4,8H2,1-2H3
- InChI Key
- WTRUVRCKAUTZTO-UHFFFAOYSA-N
- SMILES
- CCN(CC)Cc1cc(C=O)ccc1O
- Source
- ZINC000031937716
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 40.54 Å2 | LogP | 1.337 |
| LogS | -1.567 | LogD | 1.407 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.021 | Pgp substrate | 0.028 |
| HIA | 0.964 | F20 % | 0.963 |
| F30 % | 0.954 | Caco-2 | -4.53 |
| MDCK | -4.71 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.623 | PPB | 55.847 |
| VD | 2.585 | Fu | 0.137 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.023 | CYP1A2 substrate | 0.671 |
| CYP2A6 substrate | 0.932 | CYP2B6 substrate | 0.866 |
| CYP2C19 inhibitor | 0.022 | CYP2C19 substrate | 0.81 |
| CYP2C8 substrate | 0.815 | CYP2C9 inhibitor | 0.021 |
| CYP2C9 substrate | 0.943 | CYP2D6 inhibitor | 0.088 |
| CYP2D6 substrate | 0.998 | CYP2E1 substrate | 0.475 |
| CYP3A4 inhibitor | 0.004 | CYP3A4 substrate | 0.955 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.89 | CL | 18.831 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.647 | Hepatotoxicity | 0.096 |
| Mutagenicity | 0.219 | Rat Oral Acute Toxicity | 0.045 |
| FDAMDD | 0.108 | Skin Sensitization | 0.928 |
| Carcinogenicity | 0.052 | Eye Corrosion | 0.381 |
| Eye Irritation | 0.676 | Respiratory Toxicity | 0.984 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.537 | IGC50 | 3.47 |
| LC50FM | 4.384 | LC50DM | 4.774 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.175 | NR-AR-LBD | 0.241 |
| NR-AhR | 0.011 | NR-Aromatase | 0.032 |
| NR-ER | 0.321 | NR-ER-LBD | 0.536 |
| NR-PPAR-gamma | 0.223 | SR-ARE | 0.113 |
| SR-ATAD5 | 0.408 | SR-HSE | 0.192 |
| SR-MMP | 0.043 | SR-p53 | 0.044 |
Similar covalent drugs
No similar covalent drugs found for this compound.