CAS RN: 66178-02-7
Malic acid 4-Me ester
Product Availability
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2 package records1 with current stock2 grade groups
- Product code: starshine_CAS66178-02-7
- Purity/Analytical Methods: >99.0%
66178-02-7 / (2R)-2-hydroxy-4-methoxy-4-oxobutanoic acid
Basic Information
CAS
66178-02-7
Multi CAS
Yes
Molecular Formula
C5H8O5
Molecular Weight
148.110000
Exact Mass
148.037173
InChI
InChI=1S/C5H8O5/c1-10-4(7)2-3(6)5(8)9/h3,6H,2H2,1H3,(H,8,9)/t3-/m0/s1
InChIKey
ZJDXMXMEZZVUKO-VKHMYHEASA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
0.6
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
30.28
TPSA
83.83
LogP / Solubility
WLOGP
-1
MLOGP
-0.89
XLogP3
-0.9
Consensus LogP
-0.93
Log S (ESOL)
0.07
Class (ESOL)
Highly soluble
Log S (Ali)
-0.05
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.15
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)
-4.34
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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