CAS RN: 39557-71-6
4-Vinylbenzo-18-crown-6
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS39557-71-6
- Purity/Analytical Methods: >99.0%
39557-71-6 / 20-ethenyl-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene
Basic Information
CAS
39557-71-6
Multi CAS
No
Molecular Formula
C18H26O6
Molecular Weight
338.400000
Exact Mass
338.172939
InChI
InChI=1S/C18H26O6/c1-2-16-3-4-17-18(15-16)24-14-12-22-10-8-20-6-5-19-7-9-21-11-13-23-17/h2-4,15H,1,5-14H2
InChIKey
WMBFARVSOWVDII-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
1
H-bond acceptors
6
Molar refractivity
90.8
TPSA
55.38
LogP / Solubility
WLOGP
2.17
MLOGP
1.92
XLogP3
1
Consensus LogP
1.7
Log S (ESOL)
-3.42
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.9
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.78
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.25
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4
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