CAS RN: 31023-24-2
3-(3-methylbutanoyloxy)-4-trimethylammonio-butanoate
Product Availability
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10 package records7 with current stock3 grade groups
- Product code: starshine_CAS31023-24-2
- Purity/Analytical Methods: >99.0%
31023-24-2 / (3R)-3-(3-methylbutanoyloxy)-4-(trimethylazaniumyl)butanoate
Basic Information
CAS
31023-24-2
Multi CAS
Yes
Molecular Formula
C12H23NO4
Molecular Weight
245.320000
Exact Mass
245.162708
InChI
InChI=1S/C12H23NO4/c1-9(2)6-12(16)17-10(7-11(14)15)8-13(3,4)5/h9-10H,6-8H2,1-5H3/t10-/m1/s1
InChIKey
IGQBPDJNUXPEMT-SNVBAGLBSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Fraction Csp3
0.83
Rotatable bonds
7
H-bond acceptors
4
Molar refractivity
61.86
TPSA
66.43
LogP / Solubility
WLOGP
-0.21
MLOGP
-0.18
XLogP3
1.6
Consensus LogP
0.4
Log S (ESOL)
-0.77
Class (ESOL)
Very soluble
Log S (Ali)
-1.42
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.92
Class (SILICOS-IT)
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)
-4.37
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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