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CAS 120066-54-8 Gadoteridol molecular structure lightbox
CAS RN: 120066-54-8

Gadoteridol

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2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250715 250mg In stock Shanghai Inquiry
Batchno.20250922 50mg In stock Shanghai, Shandong Inquiry
  • Product code: starshine_CAS120066-54-8
  • Purity/Analytical Methods: >99.0%
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120066-54-8 / 2-[4,7-bis(carboxylatomethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)

GADOTERIDOL | ProHance | Gadolinium-HP-DO3A

Standard CAS: 120066-54-8 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
120066-54-8
Multi CAS
Yes
Molecular Formula
C17H29GdN4O7
Molecular Weight
558.700000
Exact Mass
559.127740
SMILES
CC(CN1CCN(CCN(CCN(CC1)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])O.[Gd+3]
InChI
InChI=1S/C17H32N4O7.Gd/c1-14(22)10-18-2-4-19(11-15(23)24)6-8-21(13-17(27)28)9-7-20(5-3-18)12-16(25)26;/h14,22H,2-13H2,1H3,(H,23,24)(H,25,26)(H,27,28);/q;+3/p-3
InChIKey
DPNNNPAKRZOSMO-UHFFFAOYSA-K
Synonyms
GADOTERIDOL ProHance Gadolinium-HP-DO3A Prohance Multipack GD-HP-DO 3A

Physical Properties

Melting Point
>225 °C
Density
Osmolality (37 °C): 630 mOsM/kg water; viscosity (cP): 2.0 (20 °C), 1.3 (37 °C); density at 25 °C 1.140. /Gadoteridol injection/
Appearance
White solid obtained as an aggregate clump of fine needle-like micro-crystals from methanol/acetone
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
29
Fraction Csp3
0.82
Rotatable bonds
8
H-bond acceptors
11
H-bond donors
1
Molar refractivity
92.46
TPSA
153.58

LogP / Solubility

WLOGP
-6.16
MLOGP
-5.38
XLogP3
-6.16
Consensus LogP
-5.9
Log S (ESOL)
1.11
Class (ESOL)
Highly soluble
Log S (Ali)
0.31
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.86
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)
-10.5

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
4.5

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