CAS RN: 82469-79-2
Trihexyl O-Butyrylcitrate
Product Availability
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2 package records2 with current stock1 grade group
- Product code: ICTB6040
- Purity/Analytical Methods: >92.0%(GC)
82469-79-2 / trihexyl 2-butanoyloxypropane-1,2,3-tricarboxylate
Basic Information
CAS
82469-79-2
Multi CAS
Yes
Molecular Formula
C28H50O8
Molecular Weight
514.700000
Exact Mass
514.350569
InChI
InChI=1S/C28H50O8/c1-5-9-12-15-19-33-25(30)22-28(36-24(29)18-8-4,27(32)35-21-17-14-11-7-3)23-26(31)34-20-16-13-10-6-2/h5-23H2,1-4H3
InChIKey
GWVUTNGDMGTPFE-UHFFFAOYSA-N
Physical Properties
Physical Description
Liquid
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
36
Fraction Csp3
0.86
Rotatable bonds
23
H-bond acceptors
8
Molar refractivity
138.27
TPSA
105.2
LogP / Solubility
WLOGP
6.22
MLOGP
5.51
XLogP3
7.4
Consensus LogP
6.38
Log S (ESOL)
-5.43
Class (ESOL)
Slightly soluble
Log S (Ali)
-8.27
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.93
Class (SILICOS-IT)
Insoluble
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
Yes
Log Kp (skin permeation)
-1.44
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
