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CAS 544461-38-3 (S,S)-F-BINAPHANE molecular structure lightbox
CAS RN: 544461-38-3

(S,S)-F-BINAPHANE

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5 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250713 100mg In stock Shanghai Inquiry
Batchno.20260507 100mg Out of stock 8-10 business days Inquiry
Batchno.20260110 250mg In stock Shanghai Inquiry
Batchno.20250605 25mg In stock Shanghai Inquiry
Batchno.20250223 50mg In stock Shanghai Inquiry
  • Product code: starshine_CAS544461-38-3
  • Purity/Analytical Methods: >99.0%
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544461-38-3 / (S,S)-F-BINAPHANE

Standard CAS: 544461-38-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
544461-38-3
Multi CAS
Yes
Molecular Formula
C54H40FEP2+2
Molecular Weight
806.700000
Exact Mass
806.195461
InChI
InChI=1S/2C27H20P.Fe/c2*1-5-11-24-19(7-1)13-15-21-17-28(23-9-3-4-10-23)18-22-16-14-20-8-2-6-12-25(20)27(22)26(21)24;/h2*1-16H,17-18H2;
InChIKey
LKNXQPPPQGIJLC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
57
Aromatic heavy atom count
40
Fraction Csp3
0.07
Rotatable bonds
2
Molar refractivity
243.32
TPSA
0.0000

LogP / Solubility

WLOGP
15.03
MLOGP
13.3
XLogP3
15.03
Consensus LogP
14.45
Log S (ESOL)
-14.7
Class (ESOL)
Insoluble
Log S (Ali)
-17.03
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-17.62
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)
3.03

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
8.5

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