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CAS 202721-09-3 Forsythenside A molecular structure lightbox
CAS RN: 202721-09-3

Forsythenside A

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260215 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS202721-09-3
  • Purity/Analytical Methods: >99.0%
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202721-09-3 / [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)ethoxy]oxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate

Standard CAS: 202721-09-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
202721-09-3
Multi CAS
No
Molecular Formula
C22H26O10
Molecular Weight
450.400000
Exact Mass
450.152597
SMILES
C1=CC(=CC=C1CC(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCCC3(C=CC(=O)C=C3)O)O)O)O)O
InChI
InChI=1S/C22H26O10/c23-14-3-1-13(2-4-14)11-17(25)31-12-16-18(26)19(27)20(28)21(32-16)30-10-9-22(29)7-5-15(24)6-8-22/h1-8,16,18-21,23,26-29H,9-12H2/t16-,18-,19+,20-,21-/m1/s1
InChIKey
KGHHLKGLDXFSCV-QNDFHXLGSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
8
H-bond acceptors
10
H-bond donors
5
Molar refractivity
108.26
TPSA
162.98

LogP / Solubility

WLOGP
-0.88
MLOGP
-0.75
XLogP3
-0.8
Consensus LogP
-0.81
Log S (ESOL)
-1.69
Class (ESOL)
Soluble
Log S (Ali)
-2.62
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.82
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)
-6.09

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5

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