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CAS 214193-71-2 ETHYL (S)-3-HYDROXY-TETRADECANOATE molecular structure lightbox
CAS RN: 214193-71-2

ETHYL (S)-3-HYDROXY-TETRADECANOATE

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260506 100mg / 250mg / 500mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS214193-71-2
  • Purity/Analytical Methods: >99.0%
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214193-71-2 / ethyl (3S)-3-hydroxytetradecanoate

Standard CAS: 214193-71-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
214193-71-2
Multi CAS
No
Molecular Formula
C16H32O3
Molecular Weight
272.420000
Exact Mass
272.235145
SMILES
CCCCCCCCCCC[C@@H](CC(=O)OCC)O
InChI
InChI=1S/C16H32O3/c1-3-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19-4-2/h15,17H,3-14H2,1-2H3/t15-/m0/s1
InChIKey
GGXXPLYVCUGEOP-HNNXBMFYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Fraction Csp3
0.94
Rotatable bonds
13
H-bond acceptors
3
H-bond donors
1
Molar refractivity
79.1
TPSA
46.53

LogP / Solubility

WLOGP
4.22
MLOGP
3.72
XLogP3
5.4
Consensus LogP
4.45
Log S (ESOL)
-3.33
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.84
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.49
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
No
Log Kp (skin permeation)
-1.38

Drug-likeness / Medicinal Chemistry

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

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