CAS RN: 592-13-2
2,5-Dimethylhexane
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS592-13-2
- Purity/Analytical Methods: >99.0%
592-13-2 / 2,5-dimethylhexane
Basic Information
CAS
592-13-2
Multi CAS
No
Molecular Formula
C8H18
Molecular Weight
114.230000
Exact Mass
114.140851
InChI
InChI=1S/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3
InChIKey
UWNADWZGEHDQAB-UHFFFAOYSA-N
Physical Properties
Physical Description
Clear light yellow liquid
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
1
Rotatable bonds
3
Molar refractivity
38.91
TPSA
0.0000
LogP / Solubility
WLOGP
3.08
MLOGP
2.7
XLogP3
4
Consensus LogP
3.26
Log S (ESOL)
-2.29
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.72
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.32
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.23
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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