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CAS 67600-94-6 Hydrangel 8-O-glucoside molecular structure lightbox
CAS RN: 67600-94-6

Hydrangel 8-O-glucoside

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260504 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS67600-94-6
  • Purity/Analytical Methods: >99.0%
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67600-94-6 / 3-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroisochromen-1-one

Standard CAS: 67600-94-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
67600-94-6
Multi CAS
Yes
Molecular Formula
C21H22O9
Molecular Weight
418.400000
Exact Mass
418.126382
InChI
InChI=1S/C21H22O9/c22-9-15-17(24)18(25)19(26)21(30-15)29-13-3-1-2-11-8-14(28-20(27)16(11)13)10-4-6-12(23)7-5-10/h1-7,14-15,17-19,21-26H,8-9H2
InChIKey
IKTPWMTZNXOEIV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
12
Fraction Csp3
0.38
Rotatable bonds
4
H-bond acceptors
9
H-bond donors
5
Molar refractivity
100.8
TPSA
145.91

LogP / Solubility

WLOGP
0.03
MLOGP
0.05
XLogP3
0.8
Consensus LogP
0.29
Log S (ESOL)
-2.48
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.01
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.88
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)
-5.25

Drug-likeness / Medicinal Chemistry

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

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