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CAS 139144-12-0 ISOVALERYL-L-CARNITINE CHLORIDE molecular structure lightbox
CAS RN: 139144-12-0

ISOVALERYL-L-CARNITINE CHLORIDE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260213 100mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS139144-12-0
  • Purity/Analytical Methods: >99.0%
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139144-12-0 / [(2R)-3-carboxy-2-(3-methylbutanoyloxy)propyl]-trimethylazanium chloride

Standard CAS: 139144-12-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
139144-12-0
Multi CAS
No
Molecular Formula
C12H24ClNO4
Molecular Weight
281.770000
Exact Mass
281.139386
SMILES
CC(C)CC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C.[Cl-]
InChI
InChI=1S/C12H23NO4.ClH/c1-9(2)6-12(16)17-10(7-11(14)15)8-13(3,4)5;/h9-10H,6-8H2,1-5H3;1H/t10-;/m1./s1
InChIKey
HWDFIOSIRGUUSM-HNCPQSOCSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.83
Rotatable bonds
7
H-bond acceptors
3
H-bond donors
1
Molar refractivity
64.49
TPSA
63.6

LogP / Solubility

WLOGP
-1.87
MLOGP
-1.64
XLogP3
-1.87
Consensus LogP
-1.79
Log S (ESOL)
0.05
Class (ESOL)
Highly soluble
Log S (Ali)
-0.52
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.78
Class (SILICOS-IT)
Very 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)
-5.77

Drug-likeness / Medicinal Chemistry

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

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