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CAS 80850-00-6 bis-Xylenofluorene molecular structure lightbox
CAS RN: 80850-00-6

bis-Xylenofluorene

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260113 100mg / 500mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS80850-00-6
  • Purity/Analytical Methods: >99.0%
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80850-00-6 / 4-[9-(4-hydroxy-3,5-dimethylphenyl)fluoren-9-yl]-2,6-dimethylphenol

Standard CAS: 80850-00-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
80850-00-6
Multi CAS
No
Molecular Formula
C29H26O2
Molecular Weight
406.500000
Exact Mass
406.193280
InChI
InChI=1S/C29H26O2/c1-17-13-21(14-18(2)27(17)30)29(22-15-19(3)28(31)20(4)16-22)25-11-7-5-9-23(25)24-10-6-8-12-26(24)29/h5-16,30-31H,1-4H3
InChIKey
SNPPMOSOWNHABX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
24
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
126.02
TPSA
40.46

LogP / Solubility

WLOGP
6.69
MLOGP
5.92
XLogP3
7.4
Consensus LogP
6.67
Log S (ESOL)
-7.02
Class (ESOL)
Insoluble
Log S (Ali)
-7.73
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.1
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.45

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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