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CAS 57469-77-9 Ibuprofen lysine molecular structure lightbox
CAS RN: 57469-77-9

Ibuprofen lysine

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Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250127 10mg / 50mg / 250mg / 1g Confirm by inquiry Shanghai 5-7 business days Inquiry
  • Product code: starshine_CAS57469-77-9
  • Purity/Analytical Methods: >99.0%
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57469-77-9 / [(5S)-5-amino-5-carboxypentyl]azanium;2-[4-(2-methylpropyl)phenyl]propanoate

Standard CAS: 57469-77-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
57469-77-9
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)/t;5-/m.0/s1
InChIKey
IHHXIUAEPKVVII-ZSCHJXSPSA-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
3
Molar refractivity
95.62
TPSA
131.09

LogP / Solubility

WLOGP
0.55
MLOGP
0.5
XLogP3
0.55
Consensus LogP
0.53
Log S (ESOL)
-1.95
Class (ESOL)
Soluble
Log S (Ali)
-2.85
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.49
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.48

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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