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CAS 55836-35-6 columbianetin glucopyranoside molecular structure lightbox
CAS RN: 55836-35-6

columbianetin glucopyranoside

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4 package records0 with current stock2 grade groups
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Batchno.20250427 5mg Out of stock 8-10 business days Inquiry
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  • Product code: starshine_CAS55836-35-6
  • Purity/Analytical Methods: >99.0%
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55836-35-6 / 8-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-8,9-dihydrofuro[2,3-h]chromen-2-one

Standard CAS: 55836-35-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
55836-35-6
Multi CAS
Yes
Molecular Formula
C20H24O9
Molecular Weight
408.400000
Exact Mass
408.142032
InChI
InChI=1S/C20H24O9/c1-20(2,29-19-17(25)16(24)15(23)12(8-21)27-19)13-7-10-11(26-13)5-3-9-4-6-14(22)28-18(9)10/h3-6,12-13,15-17,19,21,23-25H,7-8H2,1-2H3/t12-,13+,15-,16+,17-,19+/m1/s1
InChIKey
UCJHITBUIWHISE-GGECFJTPSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
10
Fraction Csp3
0.55
Rotatable bonds
4
H-bond acceptors
9
H-bond donors
4
Molar refractivity
99.54
TPSA
138.82

LogP / Solubility

WLOGP
-0.31
MLOGP
-0.25
XLogP3
0.3
Consensus LogP
-0.09
Log S (ESOL)
-2.17
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.69
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.54
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)
-5.43

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6

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