CAS RN: 31635-99-1
MESOXALIC ACID MONOHYDRATE DISODIUM SALT
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS31635-99-1
- Purity/Analytical Methods: >99.0%
31635-99-1 / disodium;2,2-dihydroxypropanedioate
Basic Information
CAS
31635-99-1
Multi CAS
Yes
Molecular Formula
C3H2NA2O6
Molecular Weight
180.020000
Exact Mass
179.964676
InChI
InChI=1S/C3H4O6.2Na/c4-1(5)3(8,9)2(6)7;;/h8-9H,(H,4,5)(H,6,7);;/q;2*+1/p-2
InChIKey
HMBGDJCPFGQLIO-UHFFFAOYSA-L
Physical Properties
Physical Description
White crystalline solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
2
Molar refractivity
17.18
TPSA
120.72
LogP / Solubility
WLOGP
-10.82
MLOGP
-9.53
XLogP3
-10.82
Consensus LogP
-10.39
Log S (ESOL)
6
Class (ESOL)
Highly soluble
Log S (Ali)
6.78
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
7.91
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)
-11.5
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
1.5
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