CAS RN: 147852-83-3
N-hexanoyl-L-homoserine lactone
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5 package records5 with current stock3 grade groups
- Product code: starshine_CAS147852-83-3
- Purity/Analytical Methods: >99.0%
147852-83-3 / N-[(3S)-2-oxooxolan-3-yl]hexanamide
Basic Information
CAS
147852-83-3
Multi CAS
No
Molecular Formula
C10H17NO3
Molecular Weight
199.250000
Exact Mass
199.120843
SMILES
CCCCCC(=O)N[C@H]1CCOC1=O
InChI
InChI=1S/C10H17NO3/c1-2-3-4-5-9(12)11-8-6-7-14-10(8)13/h8H,2-7H2,1H3,(H,11,12)/t8-/m0/s1
InChIKey
ZJFKKPDLNLCPNP-QMMMGPOBSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.8
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
51.65
TPSA
55.4
LogP / Solubility
WLOGP
1
MLOGP
0.88
XLogP3
1.5
Consensus LogP
1.13
Log S (ESOL)
-1.37
Class (ESOL)
Soluble
Log S (Ali)
-1.91
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.38
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)
-3.23
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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