Inhibitor information
- Natural Products
- NACP100093
- Molecular Formula
- C17H22O3
- Molecular Weight
- 274.156894564 g/mol
- Structure
-
- IUPAC Name
- 10-(4-hydroxy-3-methoxy-phenyl)deca-6,8-dien-5-one
- InChI
- InChI=1S/C17H22O3/c1-3-4-9-15(18)10-7-5-6-8-14-11-12-16(19)17(13-14)20-2/h5-7,10-13,19H,3-4,8-9H2,1-2H3
- InChI Key
- PAMOOMJOWYYTPQ-UHFFFAOYSA-N
- SMILES
- O=C(C=CC=CCC1=CC=C(O)C(OC)=C1)CCCC
- CAS
- SuperClass
- Benzenoids
- Class
- Phenols
- SubClass
- Methoxyphenols
- Source
- CNP0319132
Warheads
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 8 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 46.53 | LogP | 3.684 |
| LogS | -3.642 | LogD | 3.463 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.109 | Pgp substrate | 0.093 |
| HIA | 0.966 | F20 % | 0.986 |
| F30 % | 0.544 | Caco-2 | -4.497 |
| MDCK | -4.745 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.991 | PPB | 89.018 |
| VD | 0.907 | Fu | 1.056 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.983 | CYP1A2 substrate | 0.73 |
| CYP2A6 substrate | 0.711 | CYP2B6 substrate | 0.654 |
| CYP2C19 inhibitor | 0.779 | CYP2C19 substrate | 0.786 |
| CYP2C8 substrate | 0.772 | CYP2C9 inhibitor | 0.49 |
| CYP2C9 substrate | 0.341 | CYP2D6 inhibitor | 0.645 |
| CYP2D6 substrate | 0.771 | CYP2E1 substrate | 0.33 |
| CYP3A4 inhibitor | 0.765 | CYP3A4 substrate | 0.416 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.872 | CL | 12.96 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.377 | Hepatotoxicity | 0.872 |
| Mutagenicity | 0.678 | Rat Oral Acute Toxicity | 0.128 |
| FDAMDD | 0.481 | Skin Sensitization | 0.995 |
| Carcinogenicity | 0.199 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.942 | Respiratory Toxicity | 0.697 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.644 | IGC50 | 5.603 |
| LC50FM | 6.327 | LC50DM | 6.549 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.134 | NR-AR-LBD | 0.764 |
| NR-AhR | 0.042 | NR-Aromatase | 0.234 |
| NR-ER | 0.316 | NR-ER-LBD | 0.549 |
| NR-PPAR-gamma | 0.916 | SR-ARE | 0.945 |
| SR-ATAD5 | 0.73 | SR-HSE | 0.937 |
| SR-MMP | 0.172 | SR-p53 | 0.852 |