CAS RN: 14589-44-7
THULIUM 2,4-PENTANEDIONATE, TRIHYDRATE
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS14589-44-7
- Purity/Analytical Methods: >99.0%
14589-44-7 / tris(4-hydroxypent-3-en-2-one);thulium;hydrate
Basic Information
CAS
14589-44-7
Multi CAS
No
Molecular Formula
C15H26O7Tm
Molecular Weight
487.300000
Exact Mass
487.102072
SMILES
CC(=CC(=O)C)O.CC(=CC(=O)C)O.CC(=CC(=O)C)O.O.[Tm]
InChI
InChI=1S/3C5H8O2.Tm/c3*1-4(6)3-5(2)7;/h3*3,6H,1-2H3;/q;;;+3/p-3
InChIKey
ASFMKHGVRGERPB-UHFFFAOYSA-K
Computed Properties
Structural Parameters
Heavy atom count
23
Fraction Csp3
0.4
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
3
Molar refractivity
84.81
TPSA
143.4
LogP / Solubility
WLOGP
2.29
MLOGP
2.05
XLogP3
2.29
Consensus LogP
2.21
Log S (ESOL)
-4.1
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.21
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.09
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.07
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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