CAS RN: 273734-65-9

N-(3-hydroxy-7-cis tetradecenoyl)-L-Homoserine lactone

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  • Product code: starshine_CAS273734-65-9
  • Purity/Analytical Methods: >99.0%
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273734-65-9 / (Z)-3-hydroxy-N-[(3S)-2-oxooxolan-3-yl]tetradec-7-enamide

Standard CAS: 273734-65-9 Multi CAS: Yes

Basic Information

CAS
273734-65-9
Multi CAS
Yes
Molecular Formula
C18H31NO4
Molecular Weight
325.400000
Exact Mass
325.225308
InChI
InChI=1S/C18H31NO4/c1-2-3-4-5-6-7-8-9-10-11-15(20)14-17(21)19-16-12-13-23-18(16)22/h7-8,15-16,20H,2-6,9-14H2,1H3,(H,19,21)/b8-7-/t15?,16-/m0/s1
InChIKey
GFSFGXWHLLUVRK-UPVLWJCGSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Fraction Csp3
0.78
Rotatable bonds
12
H-bond acceptors
4
H-bond donors
2
Molar refractivity
89.88
TPSA
75.63

LogP / Solubility

WLOGP
2.87
MLOGP
2.54
XLogP3
4.1
Consensus LogP
3.17
Log S (ESOL)
-2.87
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.3
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.59
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.67

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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