CAS RN: 53914-95-7
Bis(1,4-phenylene)-34-crown 10-Ether
Product Availability
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3 package records0 with current stock1 grade group
- Product code: ICTB2245
53914-95-7 / 2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(35),15,17,32(36),33,37-hexaene
Basic Information
CAS
53914-95-7
Multi CAS
Yes
Molecular Formula
C28H40O10
Molecular Weight
536.600000
Exact Mass
536.262147
InChI
InChI=1S/C28H40O10/c1-2-26-4-3-25(1)35-21-17-31-13-9-29-11-15-33-19-23-37-27-5-7-28(8-6-27)38-24-20-34-16-12-30-10-14-32-18-22-36-26/h1-8H,9-24H2
InChIKey
REKDBTBSNFSNGP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
38
Aromatic heavy atom count
12
Fraction Csp3
0.57
H-bond acceptors
10
Molar refractivity
139.78
TPSA
92.3
LogP / Solubility
WLOGP
3.02
MLOGP
2.69
XLogP3
2.4
Consensus LogP
2.7
Log S (ESOL)
-5.3
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.14
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-5.65
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.85
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
10
