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CAS 195061-94-0 5(S)-HETRE molecular structure lightbox
CAS RN: 195061-94-0

5(S)-HETRE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250908 50μg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS195061-94-0
  • Purity/Analytical Methods: >99.0%
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195061-94-0 / (5S,6E,8Z,11Z)-5-hydroxyicosa-6,8,11-trienoic acid

Standard CAS: 195061-94-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
195061-94-0
Multi CAS
No
Molecular Formula
C20H34O3
Molecular Weight
322.500000
Exact Mass
322.250795
SMILES
CCCCCCCC/C=C\C/C=C\C=C\[C@H](CCCC(=O)O)O
InChI
InChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h9-10,12-14,16,19,21H,2-8,11,15,17-18H2,1H3,(H,22,23)/b10-9-,13-12-,16-14+/t19-/m1/s1
InChIKey
LSADDRSUZRRBAN-FDSUASFTSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Fraction Csp3
0.65
Rotatable bonds
15
H-bond acceptors
2
H-bond donors
2
Molar refractivity
97.52
TPSA
57.53

LogP / Solubility

WLOGP
5.41
MLOGP
4.78
XLogP3
5.9
Consensus LogP
5.36
Log S (ESOL)
-4.26
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.11
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.05
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.85

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

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