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CAS 3615-44-9 D-MANNOHEPTULOSE molecular structure lightbox
CAS RN: 3615-44-9

D-MANNOHEPTULOSE

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Batchno.20260517 25mg Out of stock Inquiry
  • Product code: starshine_CAS3615-44-9
  • Purity/Analytical Methods: >99.0%
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3615-44-9 / 1,3,4,5,6,7-hexahydroxyheptan-2-one

Standard CAS: 3615-44-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
3615-44-9
Multi CAS
No
Molecular Formula
C7H14O7
Molecular Weight
210.180000
Exact Mass
210.073953
SMILES
C(C(C(C(C(C(=O)CO)O)O)O)O)O
InChI
InChI=1S/C7H14O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3,5-10,12-14H,1-2H2
InChIKey
HSNZZMHEPUFJNZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.86
Rotatable bonds
6
H-bond acceptors
7
H-bond donors
6
Molar refractivity
43.21
TPSA
138.45

LogP / Solubility

WLOGP
-4.02
MLOGP
-3.53
XLogP3
-3.9
Consensus LogP
-3.82
Log S (ESOL)
1.78
Class (ESOL)
Highly soluble
Log S (Ali)
1.62
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.59
Class (SILICOS-IT)
Highly 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)
-6.85

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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