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CAS 85889-15-2 prim-O-Glucosylangelicain molecular structure lightbox
CAS RN: 85889-15-2

prim-O-Glucosylangelicain

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2 package records0 with current stock2 grade groups
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Batchno.20250604 5mg Out of stock 30 business days Inquiry
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  • Product code: starshine_CAS85889-15-2
  • Purity/Analytical Methods: >99.0%
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85889-15-2 / (2S)-4-hydroxy-2-(2-hydroxypropan-2-yl)-7-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydrofuro[3,2-g]chromen-5-one

Standard CAS: 85889-15-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
85889-15-2
Multi CAS
Yes
Molecular Formula
C21H26O11
Molecular Weight
454.400000
Exact Mass
454.147512
InChI
InChI=1S/C21H26O11/c1-21(2,28)14-4-9-11(31-14)5-12-15(16(9)24)10(23)3-8(30-12)7-29-20-19(27)18(26)17(25)13(6-22)32-20/h3,5,13-14,17-20,22,24-28H,4,6-7H2,1-2H3/t13-,14+,17-,18+,19-,20-/m1/s1
InChIKey
YMKQLZWZRFMJBN-SHWJXYDWSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
10
Fraction Csp3
0.57
Rotatable bonds
5
H-bond acceptors
11
H-bond donors
6
Molar refractivity
107.12
TPSA
179.28

LogP / Solubility

WLOGP
-1.11
MLOGP
-0.95
XLogP3
-0.7
Consensus LogP
-0.92
Log S (ESOL)
-1.86
Class (ESOL)
Soluble
Log S (Ali)
-2.48
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.29
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)
-6.28

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
6

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