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CAS 851199-60-5 Linaclotide acetate molecular structure lightbox
CAS RN: 851199-60-5

Linaclotide acetate

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260415 100mg In stock Shanghai Inquiry
Batchno.20260531 250mg In stock Shanghai Inquiry
Batchno.20260117 50mg In stock Shanghai Inquiry
Batchno.20250417 50mg / 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS851199-60-5
  • Purity/Analytical Methods: >99.0%
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851199-60-5 / acetic acid;(2S)-2-[[(1R,4S,7S,13S,16R,21R,24R,27S,30S,33R,38R,44S)-21-amino-13-(2-amino-2-oxoethyl)-27-(2-carboxyethyl)-44-[(1R)-1-hydroxyethyl]-30-[(4-hydroxyphenyl)methyl]-4-methyl-3,6,12,15,22,25,28,31,40,43,46,51-dodecaoxo-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45,52-dodecazatetracyclo[22.22.4.216,33.07,11]dopentacontane-38-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid

Standard CAS: 851199-60-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
851199-60-5
Multi CAS
Yes
Molecular Formula
C61H83N15O23S6
Molecular Weight
1586.800000
Exact Mass
1585.411051
InChI
InChI=1S/C59H79N15O21S6.C2H4O2/c1-26-47(82)69-41-25-101-99-22-38-52(87)65-33(13-14-45(80)81)49(84)66-34(16-28-5-9-30(76)10-6-28)50(85)71-40(54(89)72-39(23-97-96-20-32(60)48(83)70-38)53(88)67-35(18-43(61)78)58(93)74-15-3-4-42(74)56(91)63-26)24-100-98-21-37(64-44(79)19-62-57(92)46(27(2)75)73-55(41)90)51(86)68-36(59(94)95)17-29-7-11-31(77)12-8-29;1-2(3)4/h5-12,26-27,32-42,46,75-77H,3-4,13-25,60H2,1-2H3,(H2,61,78)(H,62,92)(H,63,91)(H,64,79)(H,65,87)(H,66,84)(H,67,88)(H,68,86)(H,69,82)(H,70,83)(H,71,85)(H,72,89)(H,73,90)(H,80,81)(H,94,95);1H3,(H,3,4)/t26-,27+,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,46-;/m0./s1
InChIKey
KWFNVZFWXXEJKL-YZDVLOIKSA-N

Computed Properties

Structural Parameters

Heavy atom count
105
Aromatic heavy atom count
12
Fraction Csp3
0.52
Rotatable bonds
13
H-bond acceptors
27
H-bond donors
20
Molar refractivity
384.31
TPSA
611.21

LogP / Solubility

WLOGP
-5.85
MLOGP
-4.98
XLogP3
-5.85
Consensus LogP
-5.56
Log S (ESOL)
-5.22
Class (ESOL)
Slightly soluble
Log S (Ali)
-8.35
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.68
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)
-16.55

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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