CAS RN: 6975-92-4
2,5-DIMETHYL-1-HEXENE
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS6975-92-4
- Purity/Analytical Methods: >99.0%
6975-92-4 / 2,5-dimethylhex-1-ene
Basic Information
CAS
6975-92-4
Multi CAS
No
Molecular Formula
C8H16
Molecular Weight
112.210000
Exact Mass
112.125201
InChI
InChI=1S/C8H16/c1-7(2)5-6-8(3)4/h8H,1,5-6H2,2-4H3
InChIKey
ISZWTVCVSJVEOL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
0.75
Rotatable bonds
3
Molar refractivity
38.89
TPSA
0.0000
LogP / Solubility
WLOGP
3
MLOGP
2.63
XLogP3
3.8
Consensus LogP
3.14
Log S (ESOL)
-2.23
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.65
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.24
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)
-1.28
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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