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CAS 102636-82-8 Glutaroyl carnitine molecular structure lightbox
CAS RN: 102636-82-8

Glutaroyl carnitine

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250319 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS102636-82-8
  • Purity/Analytical Methods: >99.0%
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102636-82-8 / (3R)-3-(4-carboxybutanoyloxy)-4-(trimethylazaniumyl)butanoate

Glutarylcarnitine | DTXSID40747861 | RefChem:922316

Standard CAS: 102636-82-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
102636-82-8
Multi CAS
Yes
Molecular Formula
C12H21NO6
Molecular Weight
275.300000
Exact Mass
275.136887
SMILES
C[N+](C)(C)C[C@@H](CC(=O)[O-])OC(=O)CCCC(=O)O
InChI
InChI=1S/C12H21NO6/c1-13(2,3)8-9(7-11(16)17)19-12(18)6-4-5-10(14)15/h9H,4-8H2,1-3H3,(H-,14,15,16,17)/t9-/m1/s1
InChIKey
NXJAXUYOQLTISD-SECBINFHSA-N
Synonyms
Glutarylcarnitine DTXSID40747861 RefChem:922316 DTXCID20698605 (3S)-3-((4-carboxybutanoyl)oxy)-4-(trimethylazaniumyl)butanoate

Computed Properties

Structural Parameters

Heavy atom count
19
Fraction Csp3
0.75
Rotatable bonds
9
H-bond acceptors
5
H-bond donors
1
Molar refractivity
63.89
TPSA
103.73

LogP / Solubility

WLOGP
-1
MLOGP
-0.87
XLogP3
0.2
Consensus LogP
-0.56
Log S (ESOL)
-0.32
Class (ESOL)
Very soluble
Log S (Ali)
-1.09
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.7
Class (SILICOS-IT)
Soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.11

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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