CAS RN: 39650-04-9
potassium 3-hydroxybutyrate
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS39650-04-9
- Purity/Analytical Methods: >99.0%
39650-04-9 / potassium 3-hydroxybutanoate
Basic Information
CAS
39650-04-9
Multi CAS
No
Molecular Formula
C4H7KO3
Molecular Weight
142.190000
Exact Mass
142.003226
InChI
InChI=1S/C4H8O3.K/c1-3(5)2-4(6)7;/h3,5H,2H2,1H3,(H,6,7);/q;+1/p-1
InChIKey
CINYGFCEISABSR-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
0.75
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
21.3
TPSA
60.36
LogP / Solubility
WLOGP
-4.49
MLOGP
-3.96
XLogP3
-4.49
Consensus LogP
-4.31
Log S (ESOL)
2.24
Class (ESOL)
Highly soluble
Log S (Ali)
2.51
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
2.9
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)
-6.77
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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