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CAS 1226-39-7 4-Nitrophenyl β-D-Fucopyranoside molecular structure lightbox
CAS RN: 1226-39-7

4-Nitrophenyl β-D-Fucopyranoside

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2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250829 100mg In stock Inquiry
Batchno.20250722 10mg In stock Inquiry
  • Product code: ICTN0774
  • Purity/Analytical Methods: >98.0%(GC)
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1226-39-7 / (2R,3R,4S,5R,6S)-2-methyl-6-(4-nitrophenoxy)oxane-3,4,5-triol

Standard CAS: 1226-39-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1226-39-7
Multi CAS
No
Molecular Formula
C12H15NO7
Molecular Weight
285.250000
Exact Mass
285.084852
SMILES
C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)[N+](=O)[O-])O)O)O
InChI
InChI=1S/C12H15NO7/c1-6-9(14)10(15)11(16)12(19-6)20-8-4-2-7(3-5-8)13(17)18/h2-6,9-12,14-16H,1H3/t6-,9+,10+,11-,12+/m1/s1
InChIKey
YILIDCGSXCGACV-BVWHHUJWSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
7
H-bond donors
3
Molar refractivity
66.08
TPSA
122.29

LogP / Solubility

WLOGP
-0.2
MLOGP
-0.16
XLogP3
0.1
Consensus LogP
-0.09
Log S (ESOL)
-1.51
Class (ESOL)
Soluble
Log S (Ali)
-1.76
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.71
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
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)
-4.6

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
4

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