CAS RN: 72573-82-1
Gadoteric acid
Product Availability
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7 package records4 with current stock2 grade groups
- Product code: LING888652
72573-82-1 / 2-[4,7-bis(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)
Basic Information
CAS
72573-82-1
Multi CAS
Yes
Molecular Formula
C16GdH25N4O8
Molecular Weight
558.640000
Exact Mass
559.091350
InChI
InChI=1S/C16H28N4O8.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;/h1-12H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28);/q;+3/p-3
InChIKey
GFSTXYOTEVLASN-UHFFFAOYSA-K
Computed Properties
Structural Parameters
Heavy atom count
29
Fraction Csp3
0.75
Rotatable bonds
8
H-bond acceptors
11
H-bond donors
1
Molar refractivity
88.42
TPSA
170.65
LogP / Solubility
WLOGP
-6.46
MLOGP
-5.64
XLogP3
-6.46
Consensus LogP
-6.19
Log S (ESOL)
1.29
Class (ESOL)
Highly soluble
Log S (Ali)
0.52
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.11
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)
-10.71
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
4
