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CAS 261351-23-9 Antiarol rutiside molecular structure lightbox
CAS RN: 261351-23-9

Antiarol rutiside

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250505 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS261351-23-9
  • Purity/Analytical Methods: >99.0%
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261351-23-9 / 2-methyl-6-[[3,4,5-trihydroxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol

Standard CAS: 261351-23-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
261351-23-9
Multi CAS
No
Molecular Formula
C21H32O13
Molecular Weight
492.500000
Exact Mass
492.184291
SMILES
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C(C(=C3)OC)OC)OC)O)O)O)O)O)O
InChI
InChI=1S/C21H32O13/c1-8-13(22)15(24)17(26)20(32-8)31-7-12-14(23)16(25)18(27)21(34-12)33-9-5-10(28-2)19(30-4)11(6-9)29-3/h5-6,8,12-18,20-27H,7H2,1-4H3/t8-,12+,13-,14+,15+,16-,17+,18+,20+,21+/m0/s1
InChIKey
FNPXSSIBZAQOBP-PFQYSTRESA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
6
Fraction Csp3
0.71
Rotatable bonds
8
H-bond acceptors
13
H-bond donors
6
Molar refractivity
111.71
TPSA
185.99

LogP / Solubility

WLOGP
-2.26
MLOGP
-1.95
XLogP3
-2
Consensus LogP
-2.07
Log S (ESOL)
-1.07
Class (ESOL)
Soluble
Log S (Ali)
-1.97
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.95
Class (SILICOS-IT)
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)
-7.33

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
7.5

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