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CAS 80681-45-4 prim-O-Glucosylcimifugin molecular structure lightbox
CAS RN: 80681-45-4

prim-O-Glucosylcimifugin

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6 package records6 with current stock3 grade groups
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Batchno.20250129 100mg In stock Shanghai Inquiry
Batchno.20260329 1g In stock Shanghai Inquiry
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  • Product code: ICTG0535
  • Purity/Analytical Methods: >97.0%(HPLC)
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80681-45-4 / 2-(2-hydroxypropan-2-yl)-4-methoxy-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: 80681-45-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
80681-45-4
Multi CAS
Yes
Molecular Formula
C22H28O11
Molecular Weight
468.400000
Exact Mass
468.163162
InChI
InChI=1S/C22H28O11/c1-22(2,28)15-5-10-12(32-15)6-13-16(20(10)29-3)11(24)4-9(31-13)8-30-21-19(27)18(26)17(25)14(7-23)33-21/h4,6,14-15,17-19,21,23,25-28H,5,7-8H2,1-3H3/t14-,15?,17-,18+,19-,21-/m1/s1
InChIKey
XIUVHOSBSDYXRG-RZMKGNTASA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
10
Fraction Csp3
0.59
Rotatable bonds
6
H-bond acceptors
11
H-bond donors
5
Molar refractivity
112.01
TPSA
168.28

LogP / Solubility

WLOGP
-0.81
MLOGP
-0.68
XLogP3
-0.9
Consensus LogP
-0.8
Log S (ESOL)
-2.06
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.82
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.75
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)
-6.15

Drug-likeness / Medicinal Chemistry

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

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