CAS RN: 122795-43-1
Gadodiamide
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250302 | 1ml | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS122795-43-1
- Purity/Analytical Methods: >99.0%
122795-43-1 / 2-[bis[2-[carboxylatomethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl]amino]acetate;gadolinium(3+);hydrate
Basic Information
CAS
122795-43-1
Multi CAS
No
Molecular Formula
C16H28GdN5O9
Molecular Weight
591.670000
Exact Mass
592.112810
SMILES
CNC(=O)CN(CCN(CCN(CC(=O)NC)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].O.[Gd+3]
InChI
InChI=1S/C16H29N5O8.Gd.H2O/c1-17-12(22)7-20(10-15(26)27)5-3-19(9-14(24)25)4-6-21(11-16(28)29)8-13(23)18-2;;/h3-11H2,1-2H3,(H,17,22)(H,18,23)(H,24,25)(H,26,27)(H,28,29);;1H2/q;+3;/p-3
InChIKey
XPCLDSMKWNNKOM-UHFFFAOYSA-K
Computed Properties
Structural Parameters
Heavy atom count
31
Fraction Csp3
0.69
Rotatable bonds
16
H-bond acceptors
11
H-bond donors
2
Molar refractivity
96.09
TPSA
219.81
LogP / Solubility
WLOGP
-8.19
MLOGP
-7.16
XLogP3
-8.19
Consensus LogP
-7.85
Log S (ESOL)
2.71
Class (ESOL)
Highly soluble
Log S (Ali)
1.5
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.37
Class (SILICOS-IT)
Highly soluble
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)
-12.14
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
2.5
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