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CAS 8047-67-4 Iron saccharate molecular structure lightbox
CAS RN: 8047-67-4

Iron saccharate

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  • Product code: starshine_CAS8047-67-4
  • Purity/Analytical Methods: >99.0%
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8047-67-4 / bis(iron(3+));tris((2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate)

Standard CAS: 8047-67-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
8047-67-4
Multi CAS
Yes
Molecular Formula
C18H24FE2O24
Molecular Weight
736.100000
Exact Mass
735.935623
InChI
InChI=1S/3C6H10O8.2Fe/c3*7-1(3(9)5(11)12)2(8)4(10)6(13)14;;/h3*1-4,7-10H,(H,11,12)(H,13,14);;/q;;;2*+3/p-6/t3*1-,2-,3-,4+;;/m000../s1
InChIKey
ADQSUDSYBZBMFT-GFPJEPEZSA-H

Computed Properties

Structural Parameters

Heavy atom count
44
Fraction Csp3
0.67
Rotatable bonds
15
H-bond acceptors
24
H-bond donors
12
Molar refractivity
102.12
TPSA
483.54

LogP / Solubility

WLOGP
-18.22
MLOGP
-15.97
XLogP3
-18.22
Consensus LogP
-17.47
Log S (ESOL)
8.06
Class (ESOL)
Highly soluble
Log S (Ali)
7.56
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
8.87
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)
-20.14

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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