CAS RN: 68171-52-8
LINOLEOYLETHANOLAMIDE
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS68171-52-8
- Purity/Analytical Methods: >99.0%
68171-52-8 / N-(2-hydroxyethyl)octadeca-9,12-dienamide
Basic Information
CAS
68171-52-8
Multi CAS
Yes
Molecular Formula
C20H37NO2
Molecular Weight
323.500000
Exact Mass
323.282429
InChI
InChI=1S/C20H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h6-7,9-10,22H,2-5,8,11-19H2,1H3,(H,21,23)/b7-6-,10-9-
InChIKey
KQXDGUVSAAQARU-HZJYTTRNSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Fraction Csp3
0.75
Rotatable bonds
16
H-bond acceptors
2
H-bond donors
2
Molar refractivity
99.45
TPSA
49.33
LogP / Solubility
WLOGP
4.91
MLOGP
4.33
XLogP3
5.6
Consensus LogP
4.95
Log S (ESOL)
-3.88
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.76
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.76
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.21
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
2.5
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