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CAS 254452-92-1 (3S,5S,6E)-7-[2-Cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]-3,5-dihydroxy-6-heptenoic Acid CalciuM Salt molecular structure lightbox
CAS RN: 254452-92-1

(3S,5S,6E)-7-[2-Cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]-3,5-dihydroxy-6-heptenoic Acid CalciuM Salt

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250823 2.5mg / 25mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS254452-92-1
  • Purity/Analytical Methods: >99.0%
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254452-92-1 / calcium bis((E)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate)

Standard CAS: 254452-92-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
254452-92-1
Multi CAS
No
Molecular Formula
C50H46CaF2N2O8
Molecular Weight
881.000000
Exact Mass
880.284814
SMILES
C1C(C1)C2=NC3=CC=CC=C3C(=C2/C=C/C(O)CC(O)CC(=O)[O-])C4=CC=C(C=C4)F.C1C(C1)C2=NC3=CC=CC=C3C(=C2/C=C/C(O)CC(O)CC(=O)[O-])C4=CC=C(C=C4)F.[Ca+2]
InChI
InChI=1S/2C25H24FNO4.Ca/c2*26-17-9-7-15(8-10-17)24-20-3-1-2-4-22(20)27-25(16-5-6-16)21(24)12-11-18(28)13-19(29)14-23(30)31;/h2*1-4,7-12,16,18-19,28-29H,5-6,13-14H2,(H,30,31);/q;;+2/p-2/b2*12-11+;/t2*18-,19+;/m11./s1
InChIKey
RHGYHLPFVJEAOC-UEBSTWFYSA-L

Computed Properties

Structural Parameters

Heavy atom count
63
Aromatic heavy atom count
32
Fraction Csp3
0.28
Rotatable bonds
16
H-bond acceptors
10
H-bond donors
4
Molar refractivity
234.56
TPSA
186.96

LogP / Solubility

WLOGP
5.99
MLOGP
5.35
XLogP3
5.99
Consensus LogP
5.78
Log S (ESOL)
-8.39
Class (ESOL)
Insoluble
Log S (Ali)
-11.11
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.27
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.84

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
8.5

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