CAS RN: 601494-52-4
ATBTA-Eu3+
Product Availability
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4 package records3 with current stock2 grade groups
- Product code: ICTA2083
- Purity/Analytical Methods: >90.0%(T)(HPLC)
601494-52-4 / sodium;2-[[6-[4-[4-(4-aminophenyl)phenyl]-6-[6-[[bis(carboxylatomethyl)amino]methyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]methyl-(carboxylatomethyl)amino]acetate;europium(3+)
Basic Information
CAS
601494-52-4
Multi CAS
Yes
Molecular Formula
C37H30EUN6NAO8
Molecular Weight
861.600000
Exact Mass
862.123520
InChI
InChI=1S/C37H34N6O8.Eu.Na/c38-27-13-11-24(12-14-27)23-7-9-25(10-8-23)26-15-32(30-5-1-3-28(39-30)17-42(19-34(44)45)20-35(46)47)41-33(16-26)31-6-2-4-29(40-31)18-43(21-36(48)49)22-37(50)51;;/h1-16H,17-22,38H2,(H,44,45)(H,46,47)(H,48,49)(H,50,51);;/q;+3;+1/p-4
InChIKey
WPJHPWPASHGOEZ-UHFFFAOYSA-J
Computed Properties
Structural Parameters
Heavy atom count
53
Aromatic heavy atom count
30
Fraction Csp3
0.16
Rotatable bonds
16
H-bond acceptors
14
H-bond donors
1
Molar refractivity
176.57
TPSA
231.69
LogP / Solubility
WLOGP
-4.27
MLOGP
-3.68
XLogP3
-4.27
Consensus LogP
-4.07
Log S (ESOL)
-1.85
Class (ESOL)
Soluble
Log S (Ali)
-3.54
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.64
Class (SILICOS-IT)
Poorly 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)
-11.01
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
5
