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CAS 130793-28-1 (2S,3R,5S)-5-[(N-Formyl-L-leucyl)oxy]-2-hexyl-3-hydroxyhexadecanoic Acid (Orlistat Impurity) molecular structure lightbox
CAS RN: 130793-28-1

(2S,3R,5S)-5-[(N-Formyl-L-leucyl)oxy]-2-hexyl-3-hydroxyhexadecanoic Acid (Orlistat Impurity)

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260128 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS130793-28-1
  • Purity/Analytical Methods: >99.0%
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130793-28-1 / (2S,3R,5S)-5-[(2S)-2-formamido-4-methylpentanoyl]oxy-2-hexyl-3-hydroxyhexadecanoic acid

Standard CAS: 130793-28-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
130793-28-1
Multi CAS
No
Molecular Formula
C29H55NO6
Molecular Weight
513.700000
Exact Mass
513.402938
SMILES
CCCCCCCCCCC[C@@H](C[C@H]([C@H](CCCCCC)C(=O)O)O)OC(=O)[C@H](CC(C)C)NC=O
InChI
InChI=1S/C29H55NO6/c1-5-7-9-11-12-13-14-15-16-18-24(36-29(35)26(30-22-31)20-23(3)4)21-27(32)25(28(33)34)19-17-10-8-6-2/h22-27,32H,5-21H2,1-4H3,(H,30,31)(H,33,34)/t24-,25-,26-,27+/m0/s1
InChIKey
FKUNIADJSAJLGB-YIPNQBBMSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Fraction Csp3
0.9
Rotatable bonds
25
H-bond acceptors
5
H-bond donors
3
Molar refractivity
144.68
TPSA
112.93

LogP / Solubility

WLOGP
6.4
MLOGP
5.67
XLogP3
9.2
Consensus LogP
7.09
Log S (ESOL)
-5.41
Class (ESOL)
Slightly soluble
Log S (Ali)
-8.4
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.31
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.31

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

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