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CAS 36499-65-7 dicobalt edetate molecular structure lightbox
CAS RN: 36499-65-7

dicobalt edetate

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  • Product code: starshine_CAS36499-65-7
  • Purity/Analytical Methods: >99.0%
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36499-65-7 / 2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;bis(cobalt(2+))

Standard CAS: 36499-65-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
36499-65-7
Multi CAS
Yes
Molecular Formula
C11H12N2O10
Molecular Weight
406.080000
Exact Mass
405.925752
InChI
InChI=1S/C10H16N2O8.2Co/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;/q;2*+2/p-4
InChIKey
TWAWHTJKASJPEK-UHFFFAOYSA-J

Computed Properties

Structural Parameters

Heavy atom count
22
Fraction Csp3
0.6
Rotatable bonds
11
H-bond acceptors
10
Molar refractivity
52.91
TPSA
167

LogP / Solubility

WLOGP
-7.42
MLOGP
-6.5
XLogP3
-7.42
Consensus LogP
-7.11
Log S (ESOL)
3.04
Class (ESOL)
Highly soluble
Log S (Ali)
2.46
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
2.53
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)
-10.46

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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