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CAS 195207-76-2 3-Hydroxyhexadecanoylcarnitine molecular structure lightbox
CAS RN: 195207-76-2

3-Hydroxyhexadecanoylcarnitine

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Batchno.20260219 1mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS195207-76-2
  • Purity/Analytical Methods: >99.0%
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195207-76-2 / 3-(3-hydroxyhexadecanoyloxy)-4-(trimethylazaniumyl)butanoate

Standard CAS: 195207-76-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
195207-76-2
Multi CAS
No
Molecular Formula
C23H45NO5
Molecular Weight
415.600000
Exact Mass
415.329774
SMILES
CCCCCCCCCCCCCC(CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)O
InChI
InChI=1S/C23H45NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-20(25)17-23(28)29-21(18-22(26)27)19-24(2,3)4/h20-21,25H,5-19H2,1-4H3/t20?,21-/m1/s1
InChIKey
XKAZIAFZAQAHHG-BPGUCPLFSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Fraction Csp3
0.91
Rotatable bonds
19
H-bond acceptors
5
H-bond donors
1
Molar refractivity
114.11
TPSA
86.66

LogP / Solubility

WLOGP
3.2
MLOGP
2.84
XLogP3
6.4
Consensus LogP
4.15
Log S (ESOL)
-3.18
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.28
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.29
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.99

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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