Inhibitor information
- Natural Products
- NACP100185
- Molecular Formula
- C19H20O6
- Molecular Weight
- 344.12598836 g/mol
- Structure
-
- IUPAC Name
- 1,7-bis(3,4-dihydroxyphenyl)-6-hydroxy-hept-4-en-3-one
- InChI
- InChI=1S/C19H20O6/c20-14(4-1-12-2-7-16(22)18(24)10-12)5-6-15(21)9-13-3-8-17(23)19(25)11-13/h2-3,5-8,10-11,15,21-25H,1,4,9H2
- InChI Key
- PAUUCJGSDZNVOR-UHFFFAOYSA-N
- SMILES
- O=C(C=CC(O)CC1=CC=C(O)C(O)=C1)CCC2=CC=C(O)C(O)=C2
- CAS
- SuperClass
- Phenylpropanoids and polyketides
- Class
- Diarylheptanoids
- SubClass
- Linear diarylheptanoids
- Source
- CNP0288682
Warheads
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 7 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 5 |
| Topological Polar Surface Area | 118.22 | LogP | 0.937 |
| LogS | -2.733 | LogD | 1.895 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.885 | Pgp substrate | 0.151 |
| HIA | 0.0 | F20 % | 0.0 |
| F30 % | 0.005 | Caco-2 | -5.856 |
| MDCK | -5.124 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.0 | PPB | 96.248 |
| VD | 0.802 | Fu | 1.034 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.039 | CYP1A2 substrate | 0.43 |
| CYP2A6 substrate | 0.303 | CYP2B6 substrate | 0.421 |
| CYP2C19 inhibitor | 0.103 | CYP2C19 substrate | 0.517 |
| CYP2C8 substrate | 0.742 | CYP2C9 inhibitor | 0.459 |
| CYP2C9 substrate | 0.018 | CYP2D6 inhibitor | 0.547 |
| CYP2D6 substrate | 0.316 | CYP2E1 substrate | 0.147 |
| CYP3A4 inhibitor | 0.84 | CYP3A4 substrate | 0.041 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.988 | CL | 19.108 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.939 | Hepatotoxicity | 0.05 |
| Mutagenicity | 0.539 | Rat Oral Acute Toxicity | 0.096 |
| FDAMDD | 0.94 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.244 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.926 | Respiratory Toxicity | 0.2 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.46 | IGC50 | 4.68 |
| LC50FM | 5.723 | LC50DM | 4.452 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.166 | NR-AR-LBD | 0.518 |
| NR-AhR | 0.707 | NR-Aromatase | 0.707 |
| NR-ER | 0.862 | NR-ER-LBD | 0.869 |
| NR-PPAR-gamma | 0.88 | SR-ARE | 0.865 |
| SR-ATAD5 | 0.78 | SR-HSE | 0.924 |
| SR-MMP | 0.957 | SR-p53 | 0.725 |