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CAS 88191-84-8 CALPAIN INHIBITOR III molecular structure lightbox
CAS RN: 88191-84-8

CALPAIN INHIBITOR III

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6 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250531 100mg Out of stock Inquiry
Batchno.20260131 10mg In stock Shanghai Inquiry
Batchno.20250810 1g Out of stock Inquiry
Batchno.20260302 1mg In stock Shanghai Inquiry
Batchno.20260116 250mg Out of stock Inquiry
Batchno.20260528 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS88191-84-8
  • Purity/Analytical Methods: >99.0%
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88191-84-8 / benzyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]butan-2-yl]carbamate

Standard CAS: 88191-84-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
88191-84-8
Multi CAS
Yes
Molecular Formula
C22H26N2O4
Molecular Weight
382.500000
Exact Mass
382.189257
InChI
InChI=1S/C22H26N2O4/c1-16(2)20(24-22(27)28-15-18-11-7-4-8-12-18)21(26)23-19(14-25)13-17-9-5-3-6-10-17/h3-12,14,16,19-20H,13,15H2,1-2H3,(H,23,26)(H,24,27)/t19?,20-/m0/s1
InChIKey
NGBKFLTYGSREKK-ANYOKISRSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.32
Rotatable bonds
9
H-bond acceptors
4
H-bond donors
2
Molar refractivity
106.53
TPSA
84.5

LogP / Solubility

WLOGP
2.86
MLOGP
2.54
XLogP3
2.7
Consensus LogP
2.7
Log S (ESOL)
-3.74
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.76
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.6
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
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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