CAS RN: 61128-08-3
BUTANEDIOIC ACID-2,3-13C2
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3 package records1 with current stock1 grade group
- Product code: starshine_CAS61128-08-3
- Purity/Analytical Methods: >99.0%
61128-08-3 / (2,3-13C2)butanedioic acid
Basic Information
CAS
61128-08-3
Multi CAS
No
Molecular Formula
C4H6O4
Molecular Weight
120.070000
Exact Mass
120.033318
InChI
InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)/i1+1,2+1
InChIKey
KDYFGRWQOYBRFD-ZDOIIHCHSA-N
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
24.51
TPSA
74.6
LogP / Solubility
WLOGP
-0.06
MLOGP
-0.07
XLogP3
-0.6
Consensus LogP
-0.24
Log S (ESOL)
-0.33
Class (ESOL)
Very soluble
Log S (Ali)
-0.48
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.73
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.49
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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