CAS RN: 79887-11-9
1-Ethynyl-4-hexylbenzene
Product Availability
Choose a grade to view its available package options.
5 package records5 with current stock1 grade group
- Product code: ICTE0564
- Purity/Analytical Methods: >95.0%(GC)
79887-11-9 / 1-ethynyl-4-hexylbenzene
Basic Information
CAS
79887-11-9
Multi CAS
No
Molecular Formula
C14H18
Molecular Weight
186.290000
Exact Mass
186.140851
InChI
InChI=1S/C14H18/c1-3-5-6-7-8-14-11-9-13(4-2)10-12-14/h2,9-12H,3,5-8H2,1H3
InChIKey
NFPDFDTYANKKIU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
5
Molar refractivity
62.22
TPSA
0.0000
LogP / Solubility
WLOGP
3.79
MLOGP
3.33
XLogP3
5.8
Consensus LogP
4.31
Log S (ESOL)
-3.37
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.82
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.62
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.17
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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