CAS RN: 162067-50-7
(R)-Butyryl Carnitine Chloride
Product Availability
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS162067-50-7
- Purity/Analytical Methods: >99.0%
162067-50-7 / [(2R)-2-butanoyloxy-3-carboxypropyl]-trimethylazanium chloride
Basic Information
CAS
162067-50-7
Multi CAS
No
Molecular Formula
C11H22ClNO4
Molecular Weight
267.750000
Exact Mass
267.123736
SMILES
CCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C.[Cl-]
InChI
InChI=1S/C11H21NO4.ClH/c1-5-6-11(15)16-9(7-10(13)14)8-12(2,3)4;/h9H,5-8H2,1-4H3;1H/t9-;/m1./s1
InChIKey
SRYJSBLNSDMCEA-SBSPUUFOSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Fraction Csp3
0.82
Rotatable bonds
7
H-bond acceptors
3
H-bond donors
1
Molar refractivity
59.94
TPSA
63.6
LogP / Solubility
WLOGP
-2.12
MLOGP
-1.85
XLogP3
-2.12
Consensus LogP
-2.03
Log S (ESOL)
0.3
Class (ESOL)
Highly soluble
Log S (Ali)
-0.23
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.48
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)
-5.86
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2
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