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CAS 21797-50-2 phenyl alpha-D-mannopyranoside molecular structure lightbox
CAS RN: 21797-50-2

phenyl alpha-D-mannopyranoside

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250523 50mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS21797-50-2
  • Purity/Analytical Methods: >99.0%
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21797-50-2 / (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-phenoxyoxane-3,4,5-triol

Standard CAS: 21797-50-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21797-50-2
Multi CAS
No
Molecular Formula
C12H16O6
Molecular Weight
256.250000
Exact Mass
256.094688
SMILES
C1=CC=C(C=C1)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI
InChI=1S/C12H16O6/c13-6-8-9(14)10(15)11(16)12(18-8)17-7-4-2-1-3-5-7/h1-5,8-16H,6H2/t8-,9-,10+,11+,12+/m1/s1
InChIKey
NEZJDVYDSZTRFS-GCHJQGSQSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
4
Molar refractivity
60.84
TPSA
99.38

LogP / Solubility

WLOGP
-1.13
MLOGP
-0.99
XLogP3
-0.9
Consensus LogP
-1.01
Log S (ESOL)
-0.76
Class (ESOL)
Very soluble
Log S (Ali)
-0.84
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.74
Class (SILICOS-IT)
Very 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)
-5.09

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4

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