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CAS 92943-93-6 gadolinium DOTA meglumine molecular structure lightbox
CAS RN: 92943-93-6

gadolinium DOTA meglumine

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251221 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS92943-93-6
  • Purity/Analytical Methods: >99.0%
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92943-93-6 / 2-[4,7-bis(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+);(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol

Standard CAS: 92943-93-6 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
92943-93-6
Multi CAS
Yes
Molecular Formula
C23GdH42N5O13
Molecular Weight
753.900000
Exact Mass
754.202020
InChI
InChI=1S/C16H28N4O8.C7H17NO5.Gd/c21-13(22)9-17-1-2-18(10-14(23)24)5-6-20(12-16(27)28)8-7-19(4-3-17)11-15(25)26;1-8-2-4(10)6(12)7(13)5(11)3-9;/h1-12H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28);4-13H,2-3H2,1H3;/q;;+3/p-3/t;4-,5+,6+,7+;/m.0./s1
InChIKey
RYHQMKVRYNEBNJ-BMWGJIJESA-K

Physical Properties

Density
1.1753 g/cu cm at 25 °C

Computed Properties

Structural Parameters

Heavy atom count
42
Fraction Csp3
0.83
Rotatable bonds
14
H-bond acceptors
17
H-bond donors
7
Molar refractivity
133.46
TPSA
283.83

LogP / Solubility

WLOGP
-9.82
MLOGP
-8.57
XLogP3
-9.82
Consensus LogP
-9.4
Log S (ESOL)
2.59
Class (ESOL)
Highly soluble
Log S (Ali)
1.35
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.91
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-14.29

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
7.5

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