CAS RN: 27750-13-6
HYDROXYCITRIC ACID LACTONE, (-)-(P)
Product Availability
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5 package records3 with current stock3 grade groups
- Product code: starshine_CAS27750-13-6
- Purity/Analytical Methods: >99.0%
27750-13-6 / 3-hydroxy-5-oxooxolane-2,3-dicarboxylic acid
Basic Information
CAS
27750-13-6
Multi CAS
No
Molecular Formula
C6H6O7
Molecular Weight
190.110000
Exact Mass
190.011353
SMILES
C1C(=O)OC(C1(C(=O)O)O)C(=O)O
InChI
InChI=1S/C6H6O7/c7-2-1-6(12,5(10)11)3(13-2)4(8)9/h3,12H,1H2,(H,8,9)(H,10,11)/t3-,6+/m1/s1
InChIKey
PFHZIWAVXDSFTB-CVYQJGLWSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
3
Molar refractivity
34.72
TPSA
121.13
LogP / Solubility
WLOGP
-1.8
MLOGP
-1.58
XLogP3
-1.2
Consensus LogP
-1.53
Log S (ESOL)
0.25
Class (ESOL)
Highly soluble
Log S (Ali)
0.18
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.36
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)
-5.16
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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- Product Code: starshine_CAS27761-02-0
- Purity/Analytical method: >99.0%
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