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CAS 175094-14-1 Juncusol 2-O-glucoside molecular structure lightbox
CAS RN: 175094-14-1

Juncusol 2-O-glucoside

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250404 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS175094-14-1
  • Purity/Analytical Methods: >99.0%
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175094-14-1 / (2S,3R,4S,5S,6R)-2-[(5-ethenyl-7-hydroxy-1,6-dimethyl-9,10-dihydrophenanthren-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Standard CAS: 175094-14-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
175094-14-1
Multi CAS
No
Molecular Formula
C24H28O7
Molecular Weight
428.500000
Exact Mass
428.183503
SMILES
CC1=C(C=CC2=C1CCC3=CC(=C(C(=C32)C=C)C)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI
InChI=1S/C24H28O7/c1-4-14-11(2)17(26)9-13-5-6-15-12(3)18(8-7-16(15)20(13)14)30-24-23(29)22(28)21(27)19(10-25)31-24/h4,7-9,19,21-29H,1,5-6,10H2,2-3H3/t19-,21-,22+,23-,24-/m1/s1
InChIKey
CRSGTADTKJDREH-PFKOEMKTSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
12
Fraction Csp3
0.42
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
5
Molar refractivity
114.91
TPSA
119.61

LogP / Solubility

WLOGP
1.6
MLOGP
1.43
XLogP3
2.8
Consensus LogP
1.94
Log S (ESOL)
-3.52
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.23
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.25
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.2

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5

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