CAS RN: 19074-24-9
Bis(2-ethylhexyl) Dodecanedioate
Product Availability
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2 package records2 with current stock1 grade group
- Product code: ICTD2092
- Purity/Analytical Methods: >94.0%(GC)
19074-24-9 / bis(2-ethylhexyl) dodecanedioate
Basic Information
CAS
19074-24-9
Multi CAS
No
Molecular Formula
C28H54O4
Molecular Weight
454.700000
Exact Mass
454.402210
SMILES
CCCCC(CC)COC(=O)CCCCCCCCCCC(=O)OCC(CC)CCCC
InChI
InChI=1S/C28H54O4/c1-5-9-19-25(7-3)23-31-27(29)21-17-15-13-11-12-14-16-18-22-28(30)32-24-26(8-4)20-10-6-2/h25-26H,5-24H2,1-4H3
InChIKey
MTPSFISGWJGUGN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Fraction Csp3
0.93
Rotatable bonds
23
H-bond acceptors
4
Molar refractivity
134.7
TPSA
52.6
LogP / Solubility
WLOGP
8.41
MLOGP
7.43
XLogP3
10.1
Consensus LogP
8.65
Log S (ESOL)
-6.44
Class (ESOL)
Insoluble
Log S (Ali)
-9.36
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.35
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)
0.47
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
