CAS RN: 1325550-06-8

N-(3-Hydroxybutanoyl)-L-homoserine lactone

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  • Product code: starshine_CAS1325550-06-8
  • Purity/Analytical Methods: >99.0%
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1325550-06-8 / 3-hydroxy-N-[(3S)-2-oxooxolan-3-yl]butanamide

Standard CAS: 1325550-06-8 Multi CAS: No

Basic Information

CAS
1325550-06-8
Multi CAS
No
Molecular Formula
C8H13NO4
Molecular Weight
187.190000
Exact Mass
187.084458
SMILES
CC(CC(=O)N[C@H]1CCOC1=O)O
InChI
InChI=1S/C8H13NO4/c1-5(10)4-7(11)9-6-2-3-13-8(6)12/h5-6,10H,2-4H2,1H3,(H,9,11)/t5?,6-/m0/s1
InChIKey
FIXDIFPJOFIIEC-GDVGLLTNSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.75
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
43.8
TPSA
75.63

LogP / Solubility

WLOGP
-0.81
MLOGP
-0.72
XLogP3
-0.1
Consensus LogP
-0.54
Log S (ESOL)
-0.29
Class (ESOL)
Very soluble
Log S (Ali)
-0.51
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.56
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
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)
-4.44

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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