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CAS 591773-92-1 Omnicat 550 molecular structure lightbox
CAS RN: 591773-92-1

Omnicat 550

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3 package records3 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260324 250g In stock Inquiry
Batchno.20251222 50g In stock Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251027 10g / 50g / 250g Confirm by inquiry Shandong, Shanghai Inquiry
  • Product code: starshine_CAS591773-92-1
  • Purity/Analytical Methods: >99.0%
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591773-92-1 / 10-(4-phenylphenyl)-2-propan-2-ylthioxanthen-10-ium-9-one hexafluorophosphate

Standard CAS: 591773-92-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
591773-92-1
Multi CAS
No
Molecular Formula
C28F6H23OPS
Molecular Weight
552.500000
Exact Mass
552.111143
InChI
InChI=1S/C28H23OS.F6P/c1-19(2)22-14-17-27-25(18-22)28(29)24-10-6-7-11-26(24)30(27)23-15-12-21(13-16-23)20-8-4-3-5-9-20;1-7(2,3,4,5)6/h3-19H,1-2H3;/q+1;-1
InChIKey
UHKYZKDZFIFLBK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
26
Fraction Csp3
0.11
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
144.63
TPSA
17.07

LogP / Solubility

WLOGP
11.26
MLOGP
9.95
XLogP3
11.26
Consensus LogP
10.82
Log S (ESOL)
-10.68
Class (ESOL)
Insoluble
Log S (Ali)
-12.22
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.96
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
1.91

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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