CAS RN: 2243781-38-4
Cu-HHB
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20251123 | 100mg | Out of stock | Inquiry |
- Product code: starshine_CAS2243781-38-4
- Purity/Analytical Methods: >99.0%
2243781-38-4 / copper;bis(2,3,5,6-tetrahydroxycyclohexa-2,5-diene-1,4-dione)
Basic Information
CAS
2243781-38-4
Multi CAS
No
Molecular Formula
C12H8Cu3O12
Molecular Weight
534.820000
Exact Mass
534.788560
SMILES
C1(=C(C(=O)C(=C(C1=O)O)O)O)O.C1(=C(C(=O)C(=C(C1=O)O)O)O)O.[Cu].[Cu].[Cu]
InChI
InChI=1S/2C6H4O6.3Cu/c2*7-1-2(8)4(10)6(12)5(11)3(1)9;;;/h2*7-8,11-12H;;;
InChIKey
IDLCELIKCCKODM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
H-bond acceptors
12
H-bond donors
8
Molar refractivity
69.16
TPSA
230.12
LogP / Solubility
WLOGP
-0.42
MLOGP
-0.33
XLogP3
-0.42
Consensus LogP
-0.39
Log S (ESOL)
-2.89
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.64
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.79
Class (SILICOS-IT)
Moderately 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)
-6.28
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
2.5
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