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CAS 38099-82-0 D-Fructose 1,6-bisphosphate trisodium salt molecular structure lightbox
CAS RN: 38099-82-0

D-Fructose 1,6-bisphosphate trisodium salt

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  • Product code: starshine_CAS38099-82-0
  • Purity/Analytical Methods: >99.0%
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38099-82-0 / trisodium;[(2R,3R,4S)-2,3,4-trihydroxy-6-[hydroxy(oxido)phosphoryl]oxy-5-oxohexyl] phosphate

Standard CAS: 38099-82-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
38099-82-0
Multi CAS
Yes
Molecular Formula
C6H11NA3O12P2
Molecular Weight
406.060000
Exact Mass
405.941883
InChI
InChI=1S/C6H14O12P2.3Na/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16;;;/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16);;;/q;3*+1/p-3/t3-,5-,6-;;;/m1.../s1
InChIKey
CEHGLSKJDFICTB-PWVOXRODSA-K

Computed Properties

Structural Parameters

Heavy atom count
23
Fraction Csp3
0.83
Rotatable bonds
9
H-bond acceptors
11
H-bond donors
4
Molar refractivity
52.36
TPSA
219.77

LogP / Solubility

WLOGP
-14.03
MLOGP
-12.32
XLogP3
-14.03
Consensus LogP
-13.46
Log S (ESOL)
7.07
Class (ESOL)
Highly soluble
Log S (Ali)
7.24
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
8.26
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-15.16

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
4.5

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