Compound information
- Natural Products
- NACP6239
- Molecular Formula
- C22H32O5
- Molecular Weight
- 376.224974124 g/mol
- Structure
-
- IUPAC Name
- 12-hydroxy-1-(4-hydroxy-3-methoxy-phenyl)-9-propyl-dodec-1-ene-3,5-dione
- InChI
- InChI=1S/C22H32O5/c1-3-6-17(8-5-14-23)7-4-9-19(24)16-20(25)12-10-18-11-13-21(26)22(15-18)27-2/h10-13,15,17,23,26H,3-9,14,16H2,1-2H3
- InChI Key
- AWFPVUGTHPVYDT-UHFFFAOYSA-N
- SMILES
- O=C(C=CC1=CC=C(O)C(OC)=C1)CC(=O)CCCC(CCC)CCCO
- CAS
- SuperClass
- Lipids and lipid-like molecules
- Class
- Fatty Acyls
- SubClass
- Fatty alcohols
- Source
- CNP0100595
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 14 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 83.83 Å2 | LogP | 3.597 |
| LogS | -4.819 | LogD | 3.105 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.991 | Pgp substrate | 0.005 |
| HIA | 0.973 | F20 % | 0.699 |
| F30 % | 0.067 | Caco-2 | -4.835 |
| MDCK | -4.723 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.998 | PPB | 33.548 |
| VD | 0.704 | Fu | 0.935 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.346 | CYP1A2 substrate | 0.499 |
| CYP2A6 substrate | 0.353 | CYP2B6 substrate | 0.644 |
| CYP2C19 inhibitor | 0.081 | CYP2C19 substrate | 0.666 |
| CYP2C8 substrate | 0.623 | CYP2C9 inhibitor | 0.171 |
| CYP2C9 substrate | 0.019 | CYP2D6 inhibitor | 0.155 |
| CYP2D6 substrate | 0.138 | CYP2E1 substrate | 0.133 |
| CYP3A4 inhibitor | 0.258 | CYP3A4 substrate | 0.101 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.952 | CL | 10.499 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.306 | Hepatotoxicity | 0.238 |
| Mutagenicity | 0.13 | Rat Oral Acute Toxicity | 0.419 |
| FDAMDD | 0.435 | Skin Sensitization | 0.99 |
| Carcinogenicity | 0.222 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.766 | Respiratory Toxicity | 0.468 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.868 | IGC50 | 5.139 |
| LC50FM | 5.677 | LC50DM | 5.046 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.302 | NR-AR-LBD | 0.572 |
| NR-AhR | 0.034 | NR-Aromatase | 0.228 |
| NR-ER | 0.612 | NR-ER-LBD | 0.425 |
| NR-PPAR-gamma | 0.826 | SR-ARE | 0.199 |
| SR-ATAD5 | 0.668 | SR-HSE | 0.785 |
| SR-MMP | 0.892 | SR-p53 | 0.542 |
Similar covalent drugs
No similar covalent drugs found for this compound.