CAS RN: 20290-75-9

STEARIDONIC ACID

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  • Product code: starshine_CAS20290-75-9
  • Purity/Analytical Methods: >99.0%
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20290-75-9 / (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoic acid

Standard CAS: 20290-75-9 Multi CAS: No

Basic Information

CAS
20290-75-9
Multi CAS
No
Molecular Formula
C18H28O2
Molecular Weight
276.400000
Exact Mass
276.208930
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)O
InChI
InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10,12-13H,2,5,8,11,14-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-,13-12-
InChIKey
JIWBIWFOSCKQMA-LTKCOYKYSA-N

Physical Properties

Physical Description
Liquid
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
20
Fraction Csp3
0.5
Rotatable bonds
12
H-bond acceptors
1
H-bond donors
1
Molar refractivity
86.81
TPSA
37.3

LogP / Solubility

WLOGP
5.44
MLOGP
4.79
XLogP3
5.2
Consensus LogP
5.14
Log S (ESOL)
-4.19
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.75
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.41
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)
-0.55

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
1.5

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