CAS RN: 14553-08-3
ERBIUM (III) 2,4-PENTANEDIONATE
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS14553-08-3
- Purity/Analytical Methods: >99.0%
14553-08-3 / erbium;tris((Z)-4-hydroxypent-3-en-2-one)
Basic Information
CAS
14553-08-3
Multi CAS
No
Molecular Formula
C15H24ErO6
Molecular Weight
467.610000
Exact Mass
466.087590
SMILES
C/C(=C/C(=O)C)/O.C/C(=C/C(=O)C)/O.C/C(=C/C(=O)C)/O.[Er]
InChI
InChI=1S/3C5H8O2.Er/c3*1-4(6)3-5(2)7;/h3*3,6H,1-2H3;/q;;;+3/p-3/b3*4-3-;
InChIKey
OOEJGCIGWABSMA-LNTINUHCSA-K
Computed Properties
Structural Parameters
Heavy atom count
22
Fraction Csp3
0.4
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
3
Molar refractivity
81.2
TPSA
111.9
LogP / Solubility
WLOGP
3.11
MLOGP
2.77
XLogP3
3.11
Consensus LogP
3
Log S (ESOL)
-4.5
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.64
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.64
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.36
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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