Compound information
- Natural Products
- NACP113542
- Molecular Formula
- C28H37NO4
- Molecular Weight
- 451.272258664 g/mol
- Structure
-
- IUPAC Name
- 1-(4-hydroxy-3-methoxy-phenyl)-11-(methylaminomethyl)-13-phenyl-tridec-1-ene-3,5-dione
- InChI
- InChI=1S/C28H37NO4/c1-29-21-24(14-13-22-9-5-3-6-10-22)11-7-4-8-12-25(30)20-26(31)17-15-23-16-18-27(32)28(19-23)33-2/h3,5-6,9-10,15-19,24,29,32H,4,7-8,11-14,20-21H2,1-2H3
- InChI Key
- QXHXYARGSKAOFK-UHFFFAOYSA-N
- SMILES
- O=C(C=CC1=CC=C(O)C(OC)=C1)CC(=O)CCCCCC(CNC)CCC=2C=CC=CC2
- CAS
- SuperClass
- Phenylpropanoids and polyketides
- Class
- Cinnamic acids and derivatives
- SubClass
- Hydroxycinnamic acids and derivatives
- Source
- CNP0099713
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 33 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 16 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 75.63 Å2 | LogP | 4.72 |
| LogS | -5.61 | LogD | 3.592 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.997 | Pgp substrate | 0.008 |
| HIA | 0.968 | F20 % | 0.906 |
| F30 % | 0.145 | Caco-2 | -5.153 |
| MDCK | -4.644 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.998 | PPB | 34.376 |
| VD | 0.706 | Fu | 1.651 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.304 | CYP1A2 substrate | 0.649 |
| CYP2A6 substrate | 0.387 | CYP2B6 substrate | 0.675 |
| CYP2C19 inhibitor | 0.112 | CYP2C19 substrate | 0.87 |
| CYP2C8 substrate | 0.732 | CYP2C9 inhibitor | 0.056 |
| CYP2C9 substrate | 0.012 | CYP2D6 inhibitor | 0.915 |
| CYP2D6 substrate | 0.955 | CYP2E1 substrate | 0.142 |
| CYP3A4 inhibitor | 0.747 | CYP3A4 substrate | 0.448 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.932 | CL | 9.11 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.842 | Hepatotoxicity | 0.061 |
| Mutagenicity | 0.064 | Rat Oral Acute Toxicity | 0.627 |
| FDAMDD | 0.874 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.002 | Eye Corrosion | 0.0 |
| Eye Irritation | 0.095 | Respiratory Toxicity | 0.953 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.206 | IGC50 | 5.572 |
| LC50FM | 6.775 | LC50DM | 5.359 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.181 | NR-AR-LBD | 0.524 |
| NR-AhR | 0.011 | NR-Aromatase | 0.125 |
| NR-ER | 0.58 | NR-ER-LBD | 0.327 |
| NR-PPAR-gamma | 0.808 | SR-ARE | 0.107 |
| SR-ATAD5 | 0.627 | SR-HSE | 0.59 |
| SR-MMP | 0.696 | SR-p53 | 0.144 |
Similar covalent drugs
No similar covalent drugs found for this compound.