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CAS 20429-79-2 SOPHOROSE molecular structure lightbox
CAS RN: 20429-79-2

SOPHOROSE

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260610 5mg / 25mg / 100mg Confirm by inquiry Shanghai, Shandong Inquiry
  • Product code: starshine_CAS20429-79-2
  • Purity/Analytical Methods: >99.0%
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20429-79-2 / (3R,4S,5S,6R)-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,4,5-triol

Standard CAS: 20429-79-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
20429-79-2
Multi CAS
No
Molecular Formula
C12H22O11
Molecular Weight
342.300000
Exact Mass
342.116212
SMILES
C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](OC2O)CO)O)O)O)O)O)O
InChI
InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12+/m1/s1
InChIKey
HIWPGCMGAMJNRG-RTPHMHGBSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Fraction Csp3
1
Rotatable bonds
4
H-bond acceptors
11
H-bond donors
8
Molar refractivity
68.62
TPSA
189.53

LogP / Solubility

WLOGP
-5.4
MLOGP
-4.73
XLogP3
-4.2
Consensus LogP
-4.78
Log S (ESOL)
1.7
Class (ESOL)
Highly soluble
Log S (Ali)
1.53
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
2.11
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-8.64

Drug-likeness / Medicinal Chemistry

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

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