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CAS 131069-91-5 GADOVERSETAMIDE (200 MG) molecular structure lightbox
CAS RN: 131069-91-5

GADOVERSETAMIDE (200 MG)

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3 package records2 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260504 10mg In stock Inquiry
Batchno.20260112 1ml Out of stock 8-10 business days Inquiry
Batchno.20251215 5mg In stock Inquiry
  • Product code: starshine_CAS131069-91-5
  • Purity/Analytical Methods: >99.0%
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131069-91-5 / 2-[bis[2-[carboxylatomethyl-[2-(2-methoxyethylamino)-2-oxoethyl]amino]ethyl]amino]acetate;gadolinium(3+)

Standard CAS: 131069-91-5 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
131069-91-5
Multi CAS
No
Molecular Formula
C20H34GdN5O10
Molecular Weight
661.800000
Exact Mass
662.154680
SMILES
COCCNC(=O)CN(CCN(CCN(CC(=O)NCCOC)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd+3]
InChI
InChI=1S/C20H37N5O10.Gd/c1-34-9-3-21-16(26)11-24(14-19(30)31)7-5-23(13-18(28)29)6-8-25(15-20(32)33)12-17(27)22-4-10-35-2;/h3-15H2,1-2H3,(H,21,26)(H,22,27)(H,28,29)(H,30,31)(H,32,33);/q;+3/p-3
InChIKey
HBEAOBRDTOXWRZ-UHFFFAOYSA-K

Physical Properties

Density
1.160 at 25 °C
Storage Conditions
Store between 20 and 25 °C (68 to 77 °F). Protect from light and freezing.

Computed Properties

Structural Parameters

Heavy atom count
36
Fraction Csp3
0.75
Rotatable bonds
22
H-bond acceptors
13
H-bond donors
2
Molar refractivity
114.11
TPSA
206.77

LogP / Solubility

WLOGP
-7.33
MLOGP
-6.4
XLogP3
-7.33
Consensus LogP
-7.02
Log S (ESOL)
2.13
Class (ESOL)
Highly soluble
Log S (Ali)
0.31
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
-0.52
Class (SILICOS-IT)
Very 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)
-11.96

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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