CAS RN: 1990-29-0
D-ALTROSE
Product Availability
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3 package records3 with current stock2 grade groups
- Product code: starshine_CAS1990-29-0
- Purity/Analytical Methods: >99.0%
1990-29-0 / (2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
Basic Information
CAS
1990-29-0
Multi CAS
No
Molecular Formula
C6H12O6
Molecular Weight
180.160000
Exact Mass
180.063388
SMILES
C([C@H]([C@H]([C@H]([C@@H](C=O)O)O)O)O)O
InChI
InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5+,6-/m1/s1
InChIKey
GZCGUPFRVQAUEE-ARQDHWQXSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.83
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
5
Molar refractivity
37.18
TPSA
118.22
LogP / Solubility
WLOGP
-3.38
MLOGP
-2.98
XLogP3
-2.9
Consensus LogP
-3.09
Log S (ESOL)
1.5
Class (ESOL)
Highly soluble
Log S (Ali)
1.4
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.37
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)
-6.22
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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