Compound information
- Natural Products
- NACP103382
- Molecular Formula
- C25H38N2O4
- Molecular Weight
- 430.283157696 g/mol
- Structure
-
- IUPAC Name
- 1-(4-hydroxy-3-methoxy-phenyl)-12-(methylamino)-11-(4-piperidyl)dodec-1-ene-3,5-dione
- InChI
- InChI=1S/C25H38N2O4/c1-26-18-21(20-12-14-27-15-13-20)6-4-3-5-7-22(28)17-23(29)10-8-19-9-11-24(30)25(16-19)31-2/h8-11,16,20-21,26-27,30H,3-7,12-15,17-18H2,1-2H3
- InChI Key
- PMJNJTLLOMZNMQ-UHFFFAOYSA-N
- SMILES
- O=C(C=CC1=CC=C(O)C(OC)=C1)CC(=O)CCCCCC(CNC)C2CCNCC2
- CAS
- SuperClass
- Phenylpropanoids and polyketides
- Class
- Cinnamic acids and derivatives
- SubClass
- Hydroxycinnamic acids and derivatives
- Source
- CNP0098880
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 31 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 14 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 87.66 Å2 | LogP | 2.438 |
| LogS | -3.128 | LogD | 2.67 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.985 | Pgp substrate | 0.994 |
| HIA | 0.966 | F20 % | 0.989 |
| F30 % | 0.267 | Caco-2 | -5.725 |
| MDCK | -5.566 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.985 | PPB | 31.638 |
| VD | 1.005 | Fu | 0.104 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.017 | CYP1A2 substrate | 0.423 |
| CYP2A6 substrate | 0.269 | CYP2B6 substrate | 0.637 |
| CYP2C19 inhibitor | 0.016 | CYP2C19 substrate | 0.578 |
| CYP2C8 substrate | 0.533 | CYP2C9 inhibitor | 0.009 |
| CYP2C9 substrate | 0.022 | CYP2D6 inhibitor | 0.128 |
| CYP2D6 substrate | 0.731 | CYP2E1 substrate | 0.154 |
| CYP3A4 inhibitor | 0.176 | CYP3A4 substrate | 0.239 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.941 | CL | 10.353 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.166 | Hepatotoxicity | 0.221 |
| Mutagenicity | 0.099 | Rat Oral Acute Toxicity | 0.262 |
| FDAMDD | 0.833 | Skin Sensitization | 0.977 |
| Carcinogenicity | 0.002 | Eye Corrosion | 0.0 |
| Eye Irritation | 0.442 | Respiratory Toxicity | 0.951 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.077 | IGC50 | 4.753 |
| LC50FM | 5.448 | LC50DM | 5.213 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.223 | NR-AR-LBD | 0.505 |
| NR-AhR | 0.003 | NR-Aromatase | 0.036 |
| NR-ER | 0.306 | NR-ER-LBD | 0.295 |
| NR-PPAR-gamma | 0.541 | SR-ARE | 0.049 |
| SR-ATAD5 | 0.42 | SR-HSE | 0.531 |
| SR-MMP | 0.034 | SR-p53 | 0.074 |
Similar covalent drugs
No similar covalent drugs found for this compound.