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CAS 309934-87-0 S-3,3′-bis[4-(2-naphthalenyl)phenyl]-1,1′-Binaphthalene]-2,2′-diol molecular structure lightbox
CAS RN: 309934-87-0

S-3,3′-bis[4-(2-naphthalenyl)phenyl]-1,1′-Binaphthalene]-2,2′-diol

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260330 100mg In stock Shanghai Inquiry
  • Product code: starshine_CAS309934-87-0
  • Purity/Analytical Methods: >99.0%
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309934-87-0 / 1-[2-hydroxy-3-(4-naphthalen-2-ylphenyl)naphthalen-1-yl]-3-(4-naphthalen-2-ylphenyl)naphthalen-2-ol

Standard CAS: 309934-87-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
309934-87-0
Multi CAS
No
Molecular Formula
C52H34O2
Molecular Weight
690.800000
Exact Mass
690.255880
InChI
InChI=1S/C52H34O2/c53-51-47(37-23-17-35(18-24-37)41-27-21-33-9-1-3-11-39(33)29-41)31-43-13-5-7-15-45(43)49(51)50-46-16-8-6-14-44(46)32-48(52(50)54)38-25-19-36(20-26-38)42-28-22-34-10-2-4-12-40(34)30-42/h1-32,53-54H
InChIKey
BPTLLSHKRLBBTC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
54
Aromatic heavy atom count
52
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
2
Molar refractivity
226.98
TPSA
40.46

LogP / Solubility

WLOGP
14.05
MLOGP
12.42
XLogP3
14.3
Consensus LogP
13.59
Log S (ESOL)
-13.35
Class (ESOL)
Insoluble
Log S (Ali)
-15.37
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-16.41
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)
3.04

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
7.5

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