CAS RN: 6000-41-5
D-GLYCERIC ACID CALCIUM SALT DIHYDRATE
Product Availability
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3 package records2 with current stock2 grade groups
- Product code: starshine_CAS6000-41-5
- Purity/Analytical Methods: >99.0%
6000-41-5 / calcium;bis((2R)-2,3-dihydroxypropanoate);dihydrate
Basic Information
CAS
6000-41-5
Multi CAS
Yes
Molecular Formula
C6H14CAO10
Molecular Weight
286.250000
Exact Mass
286.021288
InChI
InChI=1S/2C3H6O4.Ca.2H2O/c2*4-1-2(5)3(6)7;;;/h2*2,4-5H,1H2,(H,6,7);;2*1H2/q;;+2;;/p-2/t2*2-;;;/m11.../s1
InChIKey
OKEVQKKVYQHNFW-AKYROZSLSA-L
Computed Properties
Structural Parameters
Heavy atom count
17
Fraction Csp3
0.67
Rotatable bonds
4
H-bond acceptors
8
H-bond donors
4
Molar refractivity
49.18
TPSA
224.18
LogP / Solubility
WLOGP
-7.85
MLOGP
-6.9
XLogP3
-7.85
Consensus LogP
-7.53
Log S (ESOL)
3.6
Class (ESOL)
Highly soluble
Log S (Ali)
3.76
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
4.52
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)
-10.04
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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