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CAS 192461-96-4 (5Z,11Z,14Z)-8,9-dihydroxyicosa-5,11,14-trienoic acid molecular structure lightbox
CAS RN: 192461-96-4

(5Z,11Z,14Z)-8,9-dihydroxyicosa-5,11,14-trienoic acid

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260417 100μg In stock Shanghai Inquiry
  • Product code: starshine_CAS192461-96-4
  • Purity/Analytical Methods: >99.0%
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192461-96-4 / (5Z,11Z,14Z)-8,9-dihydroxyicosa-5,11,14-trienoic acid

Standard CAS: 192461-96-4 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
192461-96-4
Multi CAS
No
Molecular Formula
C20H34O4
Molecular Weight
338.500000
Exact Mass
338.245710
SMILES
CCCCC/C=C\C/C=C\CC(C(C/C=C\CCCC(=O)O)O)O
InChI
InChI=1S/C20H34O4/c1-2-3-4-5-6-7-8-9-12-15-18(21)19(22)16-13-10-11-14-17-20(23)24/h6-7,9-10,12-13,18-19,21-22H,2-5,8,11,14-17H2,1H3,(H,23,24)/b7-6-,12-9-,13-10-
InChIKey
DCJBINATHQHPKO-TYAUOURKSA-N

Physical Properties

Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
24
Fraction Csp3
0.65
Rotatable bonds
15
H-bond acceptors
3
H-bond donors
3
Molar refractivity
98.91
TPSA
77.76

LogP / Solubility

WLOGP
4.38
MLOGP
3.87
XLogP3
4.4
Consensus LogP
4.22
Log S (ESOL)
-3.71
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.3
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)
-1.67

Drug-likeness / Medicinal Chemistry

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

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