CAS RN: 1042441-12-2
(E)-2-(4-Hydroxyphenyl)-6-(4-hydroxystyryl)-2,3-dihydro-4H-pyran-4-one
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250313 | 1mg | Out of stock | Inquiry |
1042441-12-2 / 2-(4-hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydropyran-4-one
Cyclobisdemethoxycurcumin | (E)-2-(4-HYDROXYPHENYL)-6-(4-HYDROXYSTYRYL)-2,3-DIHYDRO-4H-PYRAN-4-ONE | Didemethoxycyclocurcumin
Basic Information
CAS
1042441-12-2
Multi CAS
No
Molecular Formula
C19H16O4
Molecular Weight
308.300000
Exact Mass
308.104859
SMILES
C1C(OC(=CC1=O)C=CC2=CC=C(C=C2)O)C3=CC=C(C=C3)O
InChI
InChI=1S/C19H16O4/c20-15-6-1-13(2-7-15)3-10-18-11-17(22)12-19(23-18)14-4-8-16(21)9-5-14/h1-11,19-21H,12H2/b10-3+
InChIKey
XRFSYDSFAJCJHE-XCVCLJGOSA-N
Synonyms
Cyclobisdemethoxycurcumin
(E)-2-(4-HYDROXYPHENYL)-6-(4-HYDROXYSTYRYL)-2,3-DIHYDRO-4H-PYRAN-4-ONE
Didemethoxycyclocurcumin
bisdemethoxycyclocurcumin
Compound NP-015687
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.11
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
86.78
TPSA
66.76
LogP / Solubility
WLOGP
3.73
MLOGP
3.29
XLogP3
3.1
Consensus LogP
3.37
Log S (ESOL)
-4.29
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.78
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.12
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.96
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
