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CAS 83795-61-3 N-Acetyl-Phe-Octreotide molecular structure lightbox
CAS RN: 83795-61-3

N-Acetyl-Phe-Octreotide

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1 package records0 with current stock
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250103 10mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS83795-61-3
  • Purity/Analytical Methods: >99.0%
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83795-61-3 / (4R,7S,10S,13R,16S,19R)-19-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-10-(4-aminobutyl)-16-benzyl-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide

Standard CAS: 83795-61-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
83795-61-3
Multi CAS
Yes
Molecular Formula
C51H68N10O11S2
Molecular Weight
1061.300000
Exact Mass
1060.451045
InChI
InChI=1S/C51H68N10O11S2/c1-29(63)41(26-62)58-50(71)43-28-74-73-27-42(59-46(67)38(54-31(3)65)22-32-14-6-4-7-15-32)49(70)56-39(23-33-16-8-5-9-17-33)47(68)57-40(24-34-25-53-36-19-11-10-18-35(34)36)48(69)55-37(20-12-13-21-52)45(66)61-44(30(2)64)51(72)60-43/h4-11,14-19,25,29-30,37-44,53,62-64H,12-13,20-24,26-28,52H2,1-3H3,(H,54,65)(H,55,69)(H,56,70)(H,57,68)(H,58,71)(H,59,67)(H,60,72)(H,61,66)/t29-,30-,37+,38-,39+,40-,41-,42+,43+,44+/m1/s1
InChIKey
MXXTWEOVDHOTKS-WSBRKJKKSA-N

Computed Properties

Structural Parameters

Heavy atom count
74
Aromatic heavy atom count
21
Fraction Csp3
0.45
Rotatable bonds
18
H-bond acceptors
14
H-bond donors
13
Molar refractivity
281.68
TPSA
335.3

LogP / Solubility

WLOGP
-0.63
MLOGP
-0.45
XLogP3
1.2
Consensus LogP
0.04
Log S (ESOL)
-5.05
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.81
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.2
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)
-9.64

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
10

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