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CAS 83471-50-5 ALPHA-CASEIN (90-95) molecular structure lightbox
CAS RN: 83471-50-5

ALPHA-CASEIN (90-95)

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2 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251210 10mg In stock Shanghai, Guangdong Inquiry
Batchno.20250321 25mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS83471-50-5
  • Purity/Analytical Methods: >99.0%
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83471-50-5 / (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid

Standard CAS: 83471-50-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
83471-50-5
Multi CAS
Yes
Molecular Formula
C38H57N9O9
Molecular Weight
783.900000
Exact Mass
783.427924
InChI
InChI=1S/C38H57N9O9/c1-21(2)16-28(46-36(54)30(19-24-9-13-26(49)14-10-24)45-33(51)27(39)6-5-15-42-38(40)41)34(52)43-20-32(50)44-29(18-23-7-11-25(48)12-8-23)35(53)47-31(37(55)56)17-22(3)4/h7-14,21-22,27-31,48-49H,5-6,15-20,39H2,1-4H3,(H,43,52)(H,44,50)(H,45,51)(H,46,54)(H,47,53)(H,55,56)(H4,40,41,42)/t27-,28-,29-,30-,31?/m0/s1
InChIKey
KWLNZVXBGCEDOO-FGHIVKBXSA-N

Computed Properties

Structural Parameters

Heavy atom count
56
Aromatic heavy atom count
12
Fraction Csp3
0.5
Rotatable bonds
23
H-bond acceptors
10
H-bond donors
11
Molar refractivity
208.79
TPSA
313.68

LogP / Solubility

WLOGP
-0.5
MLOGP
-0.37
XLogP3
-1.2
Consensus LogP
-0.69
Log S (ESOL)
-3.02
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.62
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.1
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-7.86

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5

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