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CAS 705260-08-8 Vorapaxar Sulfate molecular structure lightbox
CAS RN: 705260-08-8

Vorapaxar Sulfate

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250518 5mg / 25mg / 100mg Confirm by inquiry Shanghai, Shandong Inquiry
  • Product code: starshine_CAS705260-08-8
  • Purity/Analytical Methods: >99.0%
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705260-08-8 / ethyl N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamate;sulfuric acid

Standard CAS: 705260-08-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
705260-08-8
Multi CAS
Yes
Molecular Formula
C29FH35N2O8S
Molecular Weight
590.700000
Exact Mass
590.209815
InChI
InChI=1S/C29H33FN2O4.H2O4S/c1-3-35-29(34)32-23-10-11-24-20(14-23)15-26-27(17(2)36-28(26)33)25(24)12-9-22-8-7-19(16-31-22)18-5-4-6-21(30)13-18;1-5(2,3)4/h4-9,12-13,16-17,20,23-27H,3,10-11,14-15H2,1-2H3,(H,32,34);(H2,1,2,3,4)/b12-9+;/t17-,20+,23-,24-,25+,26-,27+;/m1./s1
InChIKey
NQRYCIGCIAWEIC-CKLVGUEFSA-N

Computed Properties

Structural Parameters

Heavy atom count
41
Aromatic heavy atom count
12
Fraction Csp3
0.48
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
3
Molar refractivity
148.26
TPSA
152.12

LogP / Solubility

WLOGP
4.98
MLOGP
4.43
XLogP3
4.98
Consensus LogP
4.8
Log S (ESOL)
-6.52
Class (ESOL)
Insoluble
Log S (Ali)
-8
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.23
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.79

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8.5

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