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CAS 57469-76-8 Ibuprofen lysinate molecular structure lightbox
CAS RN: 57469-76-8

Ibuprofen lysinate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250801 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS57469-76-8
  • Purity/Analytical Methods: >99.0%
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57469-76-8 / (2S)-2,6-diaminohexanoic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid

Standard CAS: 57469-76-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
57469-76-8
Multi CAS
Yes
Molecular Formula
C19H32N2O4
Molecular Weight
352.500000
Exact Mass
352.236208
InChI
InChI=1S/C13H18O2.C6H14N2O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;7-4-2-1-3-5(8)6(9)10/h4-7,9-10H,8H2,1-3H3,(H,14,15);5H,1-4,7-8H2,(H,9,10)
InChIKey
IHHXIUAEPKVVII-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.58
Rotatable bonds
9
H-bond acceptors
4
H-bond donors
4
Molar refractivity
99.55
TPSA
126.64

LogP / Solubility

WLOGP
2.6
MLOGP
2.31
XLogP3
2.6
Consensus LogP
2.5
Log S (ESOL)
-3.25
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.33
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.19
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.02

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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