Compound information
- Natural Products
- NACP149850
- Molecular Formula
- C19H26O3
- Molecular Weight
- 302.188194692 g/mol
- Structure
-
- IUPAC Name
- 1-(4-hydroxy-3-methoxy-phenyl)dodeca-1,4-dien-3-one
- InChI
- InChI=1S/C19H26O3/c1-3-4-5-6-7-8-9-10-17(20)13-11-16-12-14-18(21)19(15-16)22-2/h9-15,21H,3-8H2,1-2H3
- InChI Key
- WTJRJJFXDZXSLU-UHFFFAOYSA-N
- SMILES
- O=C(C=CC1=CC=C(O)C(OC)=C1)C=CCCCCCCC
- CAS
- SuperClass
- Phenylpropanoids and polyketides
- Class
- Cinnamic acids and derivatives
- SubClass
- Hydroxycinnamic acids and derivatives
- Source
- CNP0216143
Warheads
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 10 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 46.53 Å2 | LogP | 5.163 |
| LogS | -5.903 | LogD | 4.228 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.283 | Pgp substrate | 0.001 |
| HIA | 0.967 | F20 % | 0.549 |
| F30 % | 0.231 | Caco-2 | -4.817 |
| MDCK | -4.575 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.994 | PPB | 95.236 |
| VD | 0.91 | Fu | 1.925 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.856 | CYP1A2 substrate | 0.625 |
| CYP2A6 substrate | 0.725 | CYP2B6 substrate | 0.666 |
| CYP2C19 inhibitor | 0.73 | CYP2C19 substrate | 0.595 |
| CYP2C8 substrate | 0.659 | CYP2C9 inhibitor | 0.821 |
| CYP2C9 substrate | 0.019 | CYP2D6 inhibitor | 0.268 |
| CYP2D6 substrate | 0.314 | CYP2E1 substrate | 0.9 |
| CYP3A4 inhibitor | 0.305 | CYP3A4 substrate | 0.053 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.87 | CL | 9.588 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.818 | Hepatotoxicity | 0.225 |
| Mutagenicity | 0.033 | Rat Oral Acute Toxicity | 0.035 |
| FDAMDD | 0.696 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.021 | Eye Corrosion | 0.076 |
| Eye Irritation | 0.932 | Respiratory Toxicity | 0.91 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.364 | IGC50 | 5.923 |
| LC50FM | 6.681 | LC50DM | 6.288 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.409 | NR-AR-LBD | 0.349 |
| NR-AhR | 0.21 | NR-Aromatase | 0.715 |
| NR-ER | 0.755 | NR-ER-LBD | 0.612 |
| NR-PPAR-gamma | 0.909 | SR-ARE | 0.83 |
| SR-ATAD5 | 0.71 | SR-HSE | 0.916 |
| SR-MMP | 0.961 | SR-p53 | 0.727 |
Similar covalent drugs
No similar covalent drugs found for this compound.