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CAS 25243-95-2 (3S)-3-octanoyloxy-4-trimethylazaniumylbutanoate molecular structure lightbox
CAS RN: 25243-95-2

(3S)-3-octanoyloxy-4-trimethylazaniumylbutanoate

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250414 5mg In stock Shanghai, Hebei Inquiry
  • Product code: starshine_CAS25243-95-2
  • Purity/Analytical Methods: >99.0%
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25243-95-2 / 3-octanoyloxy-4-(trimethylazaniumyl)butanoate

Standard CAS: 25243-95-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
25243-95-2
Multi CAS
No
Molecular Formula
C15H29NO4
Molecular Weight
287.390000
Exact Mass
287.209658
SMILES
CCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChI
InChI=1S/C15H29NO4/c1-5-6-7-8-9-10-15(19)20-13(11-14(17)18)12-16(2,3)4/h13H,5-12H2,1-4H3
InChIKey
CXTATJFJDMJMIY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Fraction Csp3
0.87
Rotatable bonds
11
H-bond acceptors
4
Molar refractivity
75.78
TPSA
66.43

LogP / Solubility

WLOGP
1.1
MLOGP
0.98
XLogP3
3.4
Consensus LogP
1.83
Log S (ESOL)
-1.59
Class (ESOL)
Soluble
Log S (Ali)
-2.71
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.77
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.69

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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