CAS RN: 1200365-63-4
Aminooxy-PEG3-thiol
Product Availability
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS1200365-63-4
- Purity/Analytical Methods: >99.0%
1200365-63-4 / O-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]ethyl]hydroxylamine
Aminooxy-PEG3-thiol HCl salt | Aminooxy-PEG3-C2-thiol | Aminooxy-PEG3-thiol
Basic Information
CAS
1200365-63-4
Multi CAS
No
Molecular Formula
C8H19NO4S
Molecular Weight
225.310000
Exact Mass
225.103479
SMILES
C(COCCON)OCCOCCS
InChI
InChI=1S/C8H19NO4S/c9-13-6-5-11-2-1-10-3-4-12-7-8-14/h14H,1-9H2
InChIKey
PPTKPSRJLDTYOY-UHFFFAOYSA-N
Synonyms
Aminooxy-PEG3-thiol HCl salt
Aminooxy-PEG3-C2-thiol
Aminooxy-PEG3-thiol
2-(2-(2-(2-(Aminooxy)ethoxy)ethoxy)ethoxy)ethanethiol
O-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]ethyl]hydroxylamine
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
1
Rotatable bonds
11
H-bond acceptors
6
H-bond donors
2
Molar refractivity
56.45
TPSA
62.94
LogP / Solubility
WLOGP
-0.14
MLOGP
-0.12
XLogP3
-0.8
Consensus LogP
-0.35
Log S (ESOL)
-0.42
Class (ESOL)
Very soluble
Log S (Ali)
-1.3
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.33
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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