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CAS 13343-67-4 BENZYL 2-ACETAMIDO-2-DEOXY-BETA-D-GLUCOPYRANOSIDE molecular structure lightbox
CAS RN: 13343-67-4

BENZYL 2-ACETAMIDO-2-DEOXY-BETA-D-GLUCOPYRANOSIDE

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250225 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS13343-67-4
  • Purity/Analytical Methods: >99.0%
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13343-67-4 / N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide

Standard CAS: 13343-67-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
13343-67-4
Multi CAS
No
Molecular Formula
C15H21NO6
Molecular Weight
311.330000
Exact Mass
311.136887
SMILES
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OCC2=CC=CC=C2)CO)O)O
InChI
InChI=1S/C15H21NO6/c1-9(18)16-12-14(20)13(19)11(7-17)22-15(12)21-8-10-5-3-2-4-6-10/h2-6,11-15,17,19-20H,7-8H2,1H3,(H,16,18)/t11-,12-,13-,14-,15-/m1/s1
InChIKey
SKOZFDIGKDPQBO-KJWHEZOQSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
4
Molar refractivity
76.6
TPSA
108.25

LogP / Solubility

WLOGP
-0.85
MLOGP
-0.74
XLogP3
-0.7
Consensus LogP
-0.76
Log S (ESOL)
-1.1
Class (ESOL)
Soluble
Log S (Ali)
-1.5
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.58
Class (SILICOS-IT)
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)
-5.22

Drug-likeness / Medicinal Chemistry

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

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