CAS RN: 106983-27-1
N-(3-OXOOCTANOYL)-DL-HOMOSERINE LACTONE
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS106983-27-1
- Purity/Analytical Methods: >99.0%
106983-27-1 / 3-oxo-N-(2-oxooxolan-3-yl)octanamide
N-(3-Oxooctanoyl)-DL-homoserine lactone | 3-oxo-N-(2-oxooxolan-3-yl)octanamide | N-(3X-Oxooctanoyl)-DL-homoserine lactone
Basic Information
CAS
106983-27-1
Multi CAS
No
Molecular Formula
C12H19NO4
Molecular Weight
241.280000
Exact Mass
241.131408
SMILES
CCCCCC(=O)CC(=O)NC1CCOC1=O
InChI
InChI=1S/C12H19NO4/c1-2-3-4-5-9(14)8-11(15)13-10-6-7-17-12(10)16/h10H,2-8H2,1H3,(H,13,15)
InChIKey
FXCMGCFNLNFLSH-UHFFFAOYSA-N
Synonyms
N-(3-Oxooctanoyl)-DL-homoserine lactone
3-oxo-N-(2-oxooxolan-3-yl)octanamide
N-(3X-Oxooctanoyl)-DL-homoserine lactone
(Rac)-3-oxo-C8-HSL
3-Oxo-N-(2-oxotetrahydrofuran-3-yl)octanamide
Computed Properties
Structural Parameters
Heavy atom count
17
Fraction Csp3
0.75
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
1
Molar refractivity
61.27
TPSA
72.47
LogP / Solubility
WLOGP
0.96
MLOGP
0.85
XLogP3
1.9
Consensus LogP
1.24
Log S (ESOL)
-1.48
Class (ESOL)
Soluble
Log S (Ali)
-2.23
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.86
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.51
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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