CAS RN: 1949-88-8

L-ALTROSE

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  • Product code: starshine_CAS1949-88-8
  • Purity/Analytical Methods: >99.0%
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1949-88-8 / (3R,4S,5R,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

Standard CAS: 1949-88-8 Multi CAS: No

Basic Information

CAS
1949-88-8
Multi CAS
No
Molecular Formula
C6H12O6
Molecular Weight
180.160000
Exact Mass
180.063388
SMILES
C([C@H]1[C@@H]([C@@H]([C@H](C(O1)O)O)O)O)O
InChI
InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5+,6?/m0/s1
InChIKey
WQZGKKKJIJFFOK-VSOAQEOCSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
6
H-bond donors
5
Molar refractivity
35.99
TPSA
110.38

LogP / Solubility

WLOGP
-3.22
MLOGP
-2.84
XLogP3
-2.6
Consensus LogP
-2.89
Log S (ESOL)
1.14
Class (ESOL)
Highly soluble
Log S (Ali)
1.29
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.72
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)
-6.11

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

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