Compound information
- Natural Products
- NACP79635
- Molecular Formula
- C24H37NO5
- Molecular Weight
- 419.267173284 g/mol
- Structure
-
- IUPAC Name
- 1-(4-hydroxy-3-methoxy-phenyl)-9-(3-hydroxypropyl)-11-methyl-12-(methylamino)dodec-1-ene-3,5-dione
- InChI
- InChI=1S/C24H37NO5/c1-18(17-25-2)14-19(7-5-13-26)6-4-8-21(27)16-22(28)11-9-20-10-12-23(29)24(15-20)30-3/h9-12,15,18-19,25-26,29H,4-8,13-14,16-17H2,1-3H3
- InChI Key
- MDLWDJMIIUJILT-UHFFFAOYSA-N
- SMILES
- O=C(C=CC1=CC=C(O)C(OC)=C1)CC(=O)CCCC(CCCO)CC(C)CNC
- CAS
- SuperClass
- Phenylpropanoids and polyketides
- Class
- Cinnamic acids and derivatives
- SubClass
- Hydroxycinnamic acids and derivatives
- Source
- CNP0269457
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 30 | Ring Count | 1 |
| Heteroatom Count | 6 | Rotatable Bond Count | 16 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 95.86 Å2 | LogP | 2.782 |
| LogS | -3.414 | LogD | 2.713 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.996 | Pgp substrate | 0.17 |
| HIA | 0.976 | F20 % | 0.98 |
| F30 % | 0.128 | Caco-2 | -5.331 |
| MDCK | -4.802 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.896 | PPB | 24.682 |
| VD | 0.707 | Fu | 0.266 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.018 | CYP1A2 substrate | 0.658 |
| CYP2A6 substrate | 0.364 | CYP2B6 substrate | 0.696 |
| CYP2C19 inhibitor | 0.014 | CYP2C19 substrate | 0.735 |
| CYP2C8 substrate | 0.576 | CYP2C9 inhibitor | 0.03 |
| CYP2C9 substrate | 0.03 | CYP2D6 inhibitor | 0.092 |
| CYP2D6 substrate | 0.779 | CYP2E1 substrate | 0.095 |
| CYP3A4 inhibitor | 0.407 | CYP3A4 substrate | 0.083 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.968 | CL | 9.995 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.081 | Hepatotoxicity | 0.303 |
| Mutagenicity | 0.022 | Rat Oral Acute Toxicity | 0.345 |
| FDAMDD | 0.665 | Skin Sensitization | 0.979 |
| Carcinogenicity | 0.09 | Eye Corrosion | 0.0 |
| Eye Irritation | 0.176 | Respiratory Toxicity | 0.901 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.299 | IGC50 | 4.951 |
| LC50FM | 5.703 | LC50DM | 4.934 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.128 | NR-AR-LBD | 0.49 |
| NR-AhR | 0.005 | NR-Aromatase | 0.043 |
| NR-ER | 0.297 | NR-ER-LBD | 0.291 |
| NR-PPAR-gamma | 0.666 | SR-ARE | 0.035 |
| SR-ATAD5 | 0.466 | SR-HSE | 0.522 |
| SR-MMP | 0.273 | SR-p53 | 0.078 |
Similar covalent drugs
No similar covalent drugs found for this compound.