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CAS 890091-42-6 O-(2-AMINOETHYL)-O-(2-(BOC-AMINO)ETHYL)DECAETHYLENE GLYCOL molecular structure lightbox
CAS RN: 890091-42-6

O-(2-AMINOETHYL)-O-(2-(BOC-AMINO)ETHYL)DECAETHYLENE GLYCOL

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260609 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS890091-42-6
  • Purity/Analytical Methods: >99.0%
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890091-42-6 / tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate

Standard CAS: 890091-42-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
890091-42-6
Multi CAS
Yes
Molecular Formula
C29H60N2O13
Molecular Weight
644.800000
Exact Mass
644.409540
InChI
InChI=1S/C29H60N2O13/c1-29(2,3)44-28(32)31-5-7-34-9-11-36-13-15-38-17-19-40-21-23-42-25-27-43-26-24-41-22-20-39-18-16-37-14-12-35-10-8-33-6-4-30/h4-27,30H2,1-3H3,(H,31,32)
InChIKey
GISRSYIQHFGCMC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
44
Fraction Csp3
0.97
Rotatable bonds
35
H-bond acceptors
14
H-bond donors
2
Molar refractivity
162.3
TPSA
165.88

LogP / Solubility

WLOGP
0.65
MLOGP
0.63
XLogP3
-1.6
Consensus LogP
-0.11
Log S (ESOL)
-1.94
Class (ESOL)
Soluble
Log S (Ali)
-5.32
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-8.59
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-6.19

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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