CAS RN: 2257422-27-6
Cu-HHTP
Product Availability
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2 package records1 with current stock2 grade groups
- Product code: starshine_CAS2257422-27-6
- Purity/Analytical Methods: >99.0%
2257422-27-6 / copper;bis(10,11-dihydroxytriphenylene-2,3,6,7-tetrolate)
Basic Information
CAS
2257422-27-6
Multi CAS
No
Molecular Formula
C36H16Cu3O12-8
Molecular Weight
831.100000
Exact Mass
830.851160
SMILES
C1=C2C(=CC(=C1O)O)C3=CC(=C(C=C3C4=CC(=C(C=C24)[O-])[O-])[O-])[O-].C1=C2C(=CC(=C1O)O)C3=CC(=C(C=C3C4=CC(=C(C=C24)[O-])[O-])[O-])[O-].[Cu].[Cu].[Cu]
InChI
InChI=1S/2C18H12O6.3Cu/c2*19-13-1-7-8(2-14(13)20)10-4-17(23)18(24)6-12(10)11-5-16(22)15(21)3-9(7)11;;;/h2*1-6,19-24H;;;/p-8
InChIKey
GHYUOBJQDKGXLV-UHFFFAOYSA-F
Computed Properties
Structural Parameters
Heavy atom count
51
Aromatic heavy atom count
36
H-bond acceptors
12
H-bond donors
4
Molar refractivity
160.15
TPSA
265.4
LogP / Solubility
WLOGP
1.7
MLOGP
1.57
XLogP3
1.7
Consensus LogP
1.66
Log S (ESOL)
-6.58
Class (ESOL)
Insoluble
Log S (Ali)
-7.6
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.47
Class (SILICOS-IT)
Insoluble
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)
-6.59
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5
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