CAS RN: 2438-40-6
TRIHEPTADECANOIN
Product Availability
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4 package records4 with current stock2 grade groups
- Product code: starshine_CAS2438-40-6
- Purity/Analytical Methods: >99.0%
2438-40-6 / 2,3-di(heptadecanoyloxy)propyl heptadecanoate
Basic Information
CAS
2438-40-6
Multi CAS
No
Molecular Formula
C54H104O6
Molecular Weight
849.400000
Exact Mass
848.783291
SMILES
CCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC
InChI
InChI=1S/C54H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-52(55)58-49-51(60-54(57)48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)50-59-53(56)47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h51H,4-50H2,1-3H3
InChIKey
FBFWDBGUSMGXPI-UHFFFAOYSA-N
Physical Properties
Melting Point
64 °C
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
60
Fraction Csp3
0.94
Rotatable bonds
50
H-bond acceptors
6
Molar refractivity
256.58
TPSA
78.9
LogP / Solubility
WLOGP
17.6
MLOGP
15.56
XLogP3
23.6
Consensus LogP
18.92
Log S (ESOL)
-12.89
Class (ESOL)
Insoluble
Log S (Ali)
-19.23
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-25.79
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
4.59
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
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