CAS RN: 14768-15-1
GD(TMHD)3
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS14768-15-1
- Purity/Analytical Methods: >99.0%
14768-15-1 / gadolinium(3+);tris((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate)
Basic Information
CAS
14768-15-1
Multi CAS
No
Molecular Formula
C33H57GdO6
Molecular Weight
707.000000
Exact Mass
707.339630
SMILES
CC(/C(=C/C(=O)C(C)(C)C)/[O-])(C)C.CC(/C(=C/C(=O)C(C)(C)C)/[O-])(C)C.CC(/C(=C/C(=O)C(C)(C)C)/[O-])(C)C.[Gd+3]
InChI
InChI=1S/3C11H20O2.Gd/c3*1-10(2,3)8(12)7-9(13)11(4,5)6;/h3*7,12H,1-6H3;/q;;;+3/p-3
InChIKey
DPHFYRREQBVMBY-UHFFFAOYSA-K
Computed Properties
Structural Parameters
Heavy atom count
40
Fraction Csp3
0.73
Rotatable bonds
3
H-bond acceptors
6
Molar refractivity
156
TPSA
120.39
LogP / Solubility
WLOGP
5.68
MLOGP
5.06
XLogP3
5.68
Consensus LogP
5.47
Log S (ESOL)
-7.6
Class (ESOL)
Insoluble
Log S (Ali)
-9.46
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.33
Class (SILICOS-IT)
Insoluble
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
Yes
Log Kp (skin permeation)
-3
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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