CAS RN: 110064-50-1
7-Hydroxy-3-(4-hydroxybenzylidene)chroMan-4-one
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260606 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS110064-50-1
- Purity/Analytical Methods: >99.0%
110064-50-1 / (3E)-7-hydroxy-3-[(4-hydroxyphenyl)methylidene]chromen-4-one
3'-Deoxysappanone A | (3E)-7-hydroxy-3-[(4-hydroxyphenyl)methylidene]chromen-4-one | (3E)-7-hydroxy-3-((4-hydroxyphenyl)methylidene)chromen-4-one
Basic Information
CAS
110064-50-1
Multi CAS
Yes
Molecular Formula
C16H12O4
Molecular Weight
268.260000
Exact Mass
268.073559
SMILES
C1/C(=C\C2=CC=C(C=C2)O)/C(=O)C3=C(O1)C=C(C=C3)O
InChI
InChI=1S/C16H12O4/c17-12-3-1-10(2-4-12)7-11-9-20-15-8-13(18)5-6-14(15)16(11)19/h1-8,17-18H,9H2/b11-7+
InChIKey
CWFKSHWAQPOKQP-YRNVUSSQSA-N
Synonyms
3'-Deoxysappanone A
(3E)-7-hydroxy-3-[(4-hydroxyphenyl)methylidene]chromen-4-one
(3E)-7-hydroxy-3-((4-hydroxyphenyl)methylidene)chromen-4-one
RefChem:1065403
7-Hydroxy-3-(4-hydroxybenzylidene)chroman-4-one
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.06
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
74.02
TPSA
66.76
LogP / Solubility
WLOGP
2.76
MLOGP
2.43
XLogP3
2.6
Consensus LogP
2.6
Log S (ESOL)
-3.62
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.75
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.81
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.4
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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