[email protected]
CAS 531-44-2 scopolin molecular structure lightbox
CAS RN: 531-44-2

scopolin

Product Availability

Choose a grade to view its available package options.

3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260414 100mg In stock Shanghai Inquiry
Batchno.20251007 25mg In stock Shanghai Inquiry
Batchno.20250728 50mg In stock Shanghai Inquiry
  • Product code: starshine_CAS531-44-2
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

531-44-2 / 6-methoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one

Standard CAS: 531-44-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
531-44-2
Multi CAS
Yes
Molecular Formula
C16H18O9
Molecular Weight
354.310000
Exact Mass
354.095082
InChI
InChI=1S/C16H18O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h2-5,11,13-17,19-21H,6H2,1H3
InChIKey
SGTCGCCQZOUMJJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
10
Fraction Csp3
0.44
Rotatable bonds
4
H-bond acceptors
9
H-bond donors
4
Molar refractivity
83.43
TPSA
138.82

LogP / Solubility

WLOGP
-1.02
MLOGP
-0.88
XLogP3
-1.1
Consensus LogP
-1
Log S (ESOL)
-1.43
Class (ESOL)
Soluble
Log S (Ali)
-1.73
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.6
Class (SILICOS-IT)
Soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.61

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

Customers Also Viewed

Get In Touch

Contact Us