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CAS 1579984-19-2 MOF-808 molecular structure lightbox
CAS RN: 1579984-19-2

MOF-808

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250916 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1579984-19-2
  • Purity/Analytical Methods: >99.0%
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1579984-19-2 / bis(benzene-1,3,5-tricarboxylate);tetrakis(oxygen(2-));hexakis(zirconium(4+));hexaformate;tetrahydroxide

Standard CAS: 1579984-19-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1579984-19-2
Multi CAS
No
Molecular Formula
C24H16O32Zr6
Molecular Weight
1363.700000
Exact Mass
1361.392611
SMILES
C1=C(C=C(C=C1C(=O)[O-])C(=O)[O-])C(=O)[O-].C1=C(C=C(C=C1C(=O)[O-])C(=O)[O-])C(=O)[O-].C(=O)[O-].C(=O)[O-].C(=O)[O-].C(=O)[O-].C(=O)[O-].C(=O)[O-].[OH-].[OH-].[OH-].[OH-].[O-2].[O-2].[O-2].[O-2].[Zr+4].[Zr+4].[Zr+4].[Zr+4].[Zr+4].[Zr+4]
InChI
InChI=1S/2C9H6O6.6CH2O2.4H2O.4O.6Zr/c2*10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;6*2-1-3;;;;;;;;;;;;;;/h2*1-3H,(H,10,11)(H,12,13)(H,14,15);6*1H,(H,2,3);4*1H2;;;;;;;;;;/q;;;;;;;;;;;;4*-2;6*+4/p-16
InChIKey
PSMVYQIDPMJNQP-UHFFFAOYSA-A

Computed Properties

Structural Parameters

Heavy atom count
62
Aromatic heavy atom count
12
Rotatable bonds
6
H-bond acceptors
28
H-bond donors
4
Molar refractivity
125.74
TPSA
715.56

LogP / Solubility

WLOGP
-17.45
MLOGP
-15.21
XLogP3
-17.45
Consensus LogP
-16.7
Log S (ESOL)
2.95
Class (ESOL)
Highly soluble
Log S (Ali)
1.85
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
5.24
Class (SILICOS-IT)
Highly soluble

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
No
Log Kp (skin permeation)
-23.43

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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