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CAS 77958-57-7 CYCLOTRIPHOSPHAZENE-PMMH-6 DENDRIMER GENERATION 0.5 molecular structure lightbox
CAS RN: 77958-57-7

CYCLOTRIPHOSPHAZENE-PMMH-6 DENDRIMER GENERATION 0.5

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250808 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS77958-57-7
  • Purity/Analytical Methods: >99.0%
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77958-57-7 / 4-[[2,4,4,6,6-pentakis(4-formylphenoxy)-1,3,5-triaza-2lambda5,4lambda5,6lambda5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]benzaldehyde

Standard CAS: 77958-57-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
77958-57-7
Multi CAS
No
Molecular Formula
C42H30N3O12P3
Molecular Weight
861.600000
Exact Mass
861.104234
InChI
InChI=1S/C42H30N3O12P3/c46-25-31-1-13-37(14-2-31)52-58(53-38-15-3-32(26-47)4-16-38)43-59(54-39-17-5-33(27-48)6-18-39,55-40-19-7-34(28-49)8-20-40)45-60(44-58,56-41-21-9-35(29-50)10-22-41)57-42-23-11-36(30-51)12-24-42/h1-30H
InChIKey
IUQFLKMWSWBJHE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
60
Aromatic heavy atom count
36
Rotatable bonds
18
H-bond acceptors
15
Molar refractivity
222.79
TPSA
194.88

LogP / Solubility

WLOGP
11.19
MLOGP
9.92
XLogP3
8.5
Consensus LogP
9.87
Log S (ESOL)
-11.49
Class (ESOL)
Insoluble
Log S (Ali)
-14.7
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-16.71
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.03

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
6

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