CAS RN: 577-76-4
CHITOBIOSE DIHYDROCHLORIDE
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS577-76-4
- Purity/Analytical Methods: >99.0%
577-76-4 / (2R,3R,4S,5R)-2-amino-4-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5,6-trihydroxyhexanal
Basic Information
CAS
577-76-4
Multi CAS
Yes
Molecular Formula
C12H24N2O9
Molecular Weight
340.330000
Exact Mass
340.148180
InChI
InChI=1S/C12H24N2O9/c13-4(1-15)8(19)11(5(18)2-16)23-12-7(14)10(21)9(20)6(3-17)22-12/h1,4-12,16-21H,2-3,13-14H2/t4-,5+,6+,7+,8+,9+,10+,11+,12-/m0/s1
InChIKey
VUALREFPJJODHZ-JTCHKQLLSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Fraction Csp3
0.92
Rotatable bonds
8
H-bond acceptors
11
H-bond donors
8
Molar refractivity
73.75
TPSA
208.95
LogP / Solubility
WLOGP
-5.62
MLOGP
-4.93
XLogP3
-5.5
Consensus LogP
-5.35
Log S (ESOL)
2.12
Class (ESOL)
Highly soluble
Log S (Ali)
1.71
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.83
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)
-8.79
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
7
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