CAS RN: 259653-54-8
5-Hydroxy-3-(4-hydroxybenzylidene)-7-methoxy-4-chromane
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.20250312 | 1mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS259653-54-8
- Purity/Analytical Methods: >99.0%
259653-54-8 / (3E)-5-hydroxy-3-[(4-hydroxyphenyl)methylidene]-7-methoxychromen-4-one
Basic Information
CAS
259653-54-8
Multi CAS
No
Molecular Formula
C17H14O5
Molecular Weight
298.290000
Exact Mass
298.084124
SMILES
COC1=CC(=C2C(=C1)OC/C(=C\C3=CC=C(C=C3)O)/C2=O)O
InChI
InChI=1S/C17H14O5/c1-21-13-7-14(19)16-15(8-13)22-9-11(17(16)20)6-10-2-4-12(18)5-3-10/h2-8,18-19H,9H2,1H3/b11-6+
InChIKey
CEIWQXCJVAWOKP-IZZDOVSWSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
80.57
TPSA
75.99
LogP / Solubility
WLOGP
2.77
MLOGP
2.45
XLogP3
3.1
Consensus LogP
2.77
Log S (ESOL)
-3.7
Class (ESOL)
Poorly soluble
Log S (Ali)
-4
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.13
Class (SILICOS-IT)
Slightly 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)
-2.58
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
2.5
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