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CAS 87592-77-6 Smyrindioloside molecular structure lightbox
CAS RN: 87592-77-6

Smyrindioloside

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2 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251124 1mg Out of stock 30 business days Inquiry
Batchno.20260108 5mg Out of stock Inquiry
  • Product code: starshine_CAS87592-77-6
  • Purity/Analytical Methods: >99.0%
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87592-77-6 / (2S,3R)-3-hydroxy-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-7-one

Standard CAS: 87592-77-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
87592-77-6
Multi CAS
Yes
Molecular Formula
C20H24O10
Molecular Weight
424.400000
Exact Mass
424.136947
InChI
InChI=1S/C20H24O10/c1-20(2,30-19-17(26)16(25)15(24)12(7-21)29-19)18-14(23)9-5-8-3-4-13(22)27-10(8)6-11(9)28-18/h3-6,12,14-19,21,23-26H,7H2,1-2H3/t12-,14-,15-,16+,17-,18+,19+/m1/s1
InChIKey
KLPNFWKZLQAVTH-LDCXIIFCSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
10
Fraction Csp3
0.55
Rotatable bonds
4
H-bond acceptors
10
H-bond donors
5
Molar refractivity
100.79
TPSA
159.05

LogP / Solubility

WLOGP
-0.82
MLOGP
-0.69
XLogP3
-0.8
Consensus LogP
-0.77
Log S (ESOL)
-1.94
Class (ESOL)
Soluble
Log S (Ali)
-2.45
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.22
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.89

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5

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