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CAS 85819-28-9 N-Acetyl-9-deoxy-9-fluoroneuraminic Acid molecular structure lightbox
CAS RN: 85819-28-9

N-Acetyl-9-deoxy-9-fluoroneuraminic Acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251214 1g Out of stock 30 business days Inquiry
  • Product code: ICTA2492
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85819-28-9 / (4S,5R,6R,7S,8S)-5-acetamido-9-fluoro-4,6,7,8-tetrahydroxy-2-oxononanoic acid

Standard CAS: 85819-28-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
85819-28-9
Multi CAS
Yes
Molecular Formula
C11FH18NO8
Molecular Weight
311.260000
Exact Mass
311.101645
InChI
InChI=1S/C11H18FNO8/c1-4(14)13-8(5(15)2-6(16)11(20)21)10(19)9(18)7(17)3-12/h5,7-10,15,17-19H,2-3H2,1H3,(H,13,14)(H,20,21)/t5-,7+,8+,9+,10+/m0/s1
InChIKey
CAYNAADKIUGQOQ-BOHATCBPSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Fraction Csp3
0.73
Rotatable bonds
9
H-bond acceptors
7
H-bond donors
6
Molar refractivity
64.87
TPSA
164.39

LogP / Solubility

WLOGP
-3.05
MLOGP
-2.67
XLogP3
-3.1
Consensus LogP
-2.94
Log S (ESOL)
0.75
Class (ESOL)
Highly soluble
Log S (Ali)
0.09
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
-0.23
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)
-6.79

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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