CAS RN: 69502-27-8
Heptaethylene glycol di(p-toluenesulfonate)
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4 package records4 with current stock2 grade groups
- Product code: starshine_CAS69502-27-8
- Purity/Analytical Methods: >99.0%
69502-27-8 / 2-[2-[2-[2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
Basic Information
CAS
69502-27-8
Multi CAS
Yes
Molecular Formula
C28H42O12S2
Molecular Weight
634.800000
Exact Mass
634.211769
InChI
InChI=1S/C28H42O12S2/c1-25-3-7-27(8-4-25)41(29,30)39-23-21-37-19-17-35-15-13-33-11-12-34-14-16-36-18-20-38-22-24-40-42(31,32)28-9-5-26(2)6-10-28/h3-10H,11-24H2,1-2H3
InChIKey
UQNONDOAUSICGF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
42
Aromatic heavy atom count
12
Fraction Csp3
0.57
Rotatable bonds
25
H-bond acceptors
12
Molar refractivity
153.55
TPSA
142.12
LogP / Solubility
WLOGP
2.51
MLOGP
2.26
XLogP3
2
Consensus LogP
2.26
Log S (ESOL)
-3.92
Class (ESOL)
Poorly soluble
Log S (Ali)
-6.58
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.87
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-4.81
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
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