CAS RN: 4857-44-7
Calcium bis(2-hydroxy-4-(methylthio)butyrate)
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS4857-44-7
- Purity/Analytical Methods: >99.0%
4857-44-7 / calcium bis(2-hydroxy-4-methylsulfanylbutanoate)
Basic Information
CAS
4857-44-7
Multi CAS
Yes
Molecular Formula
C10H18CAO6S2
Molecular Weight
338.500000
Exact Mass
338.017072
InChI
InChI=1S/2C5H10O3S.Ca/c2*1-9-3-2-4(6)5(7)8;/h2*4,6H,2-3H2,1H3,(H,7,8);/q;;+2/p-2
InChIKey
ABRVDWASZFDIEH-UHFFFAOYSA-L
Computed Properties
Structural Parameters
Heavy atom count
19
Fraction Csp3
0.8
Rotatable bonds
8
H-bond acceptors
8
H-bond donors
2
Molar refractivity
73.78
TPSA
120.72
LogP / Solubility
WLOGP
-2.68
MLOGP
-2.34
XLogP3
-2.68
Consensus LogP
-2.57
Log S (ESOL)
0.28
Class (ESOL)
Highly soluble
Log S (Ali)
-0.4
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.6
Class (SILICOS-IT)
Very 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)
-6.69
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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