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CAS 190734-68-0 AQUILAPHARM AP26502(WX192012) molecular structure lightbox
CAS RN: 190734-68-0

AQUILAPHARM AP26502(WX192012)

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251211 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS190734-68-0
  • Purity/Analytical Methods: >99.0%
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190734-68-0 / tert-butyl 2-(3-methoxy-3-oxopropyl)pyrrolidine-1-carboxylate

Standard CAS: 190734-68-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
190734-68-0
Multi CAS
No
Molecular Formula
C13H23NO4
Molecular Weight
257.330000
Exact Mass
257.162708
SMILES
CC(C)(C)OC(=O)N1CCCC1CCC(=O)OC
InChI
InChI=1S/C13H23NO4/c1-13(2,3)18-12(16)14-9-5-6-10(14)7-8-11(15)17-4/h10H,5-9H2,1-4H3
InChIKey
GVCDXIVKYBPYQE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.85
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
67.21
TPSA
55.84

LogP / Solubility

WLOGP
2.34
MLOGP
2.07
XLogP3
1.8
Consensus LogP
2.07
Log S (ESOL)
-2.71
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.36
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.63
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.63

Drug-likeness / Medicinal Chemistry

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

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