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CAS 108147-54-2 DEOXYGALACTONOJIRIMYCIN, HYDROCHLORIDE molecular structure lightbox
CAS RN: 108147-54-2

DEOXYGALACTONOJIRIMYCIN, HYDROCHLORIDE

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Batchno.20250627 100mg Out of stock Inquiry
  • Product code: starshine_CAS108147-54-2
  • Purity/Analytical Methods: >99.0%
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108147-54-2 / (2R,3S,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol

2-(hydroxymethyl)piperidine-3,4,5-triol | RefChem:1061869 | CHEBI:72490

Standard CAS: 108147-54-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
108147-54-2
Multi CAS
Yes
Molecular Formula
C6H13NO4
Molecular Weight
163.170000
Exact Mass
163.084458
SMILES
C1[C@@H]([C@H]([C@H]([C@H](N1)CO)O)O)O
InChI
InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/t3-,4+,5+,6-/m1/s1
InChIKey
LXBIFEVIBLOUGU-DPYQTVNSSA-N
Synonyms
2-(hydroxymethyl)piperidine-3,4,5-triol RefChem:1061869 CHEBI:72490 DTXCID40218026 DTXSID50864871

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
5
Molar refractivity
36.9
TPSA
92.95

LogP / Solubility

WLOGP
-2.97
MLOGP
-2.62
XLogP3
-2.3
Consensus LogP
-2.63
Log S (ESOL)
1.08
Class (ESOL)
Highly soluble
Log S (Ali)
1.24
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.62
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)
-5.82

Drug-likeness / Medicinal Chemistry

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

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