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CAS 172670-99-4 N-(3-Hydroxytetradecanoyl)-DL-hoMoserine lactone molecular structure lightbox
CAS RN: 172670-99-4

N-(3-Hydroxytetradecanoyl)-DL-hoMoserine lactone

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  • Product code: starshine_CAS172670-99-4
  • Purity/Analytical Methods: >99.0%
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172670-99-4 / 3-hydroxy-N-(2-oxooxolan-3-yl)tetradecanamide

Standard CAS: 172670-99-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
172670-99-4
Multi CAS
No
Molecular Formula
C18H33NO4
Molecular Weight
327.500000
Exact Mass
327.240959
SMILES
CCCCCCCCCCCC(CC(=O)NC1CCOC1=O)O
InChI
InChI=1S/C18H33NO4/c1-2-3-4-5-6-7-8-9-10-11-15(20)14-17(21)19-16-12-13-23-18(16)22/h15-16,20H,2-14H2,1H3,(H,19,21)
InChIKey
IKQUESGRCDRZTI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Fraction Csp3
0.89
Rotatable bonds
13
H-bond acceptors
4
H-bond donors
2
Molar refractivity
89.97
TPSA
75.63

LogP / Solubility

WLOGP
3.09
MLOGP
2.73
XLogP3
5.1
Consensus LogP
3.64
Log S (ESOL)
-2.96
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.48
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.91
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)
-2.52

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

Safety & Transport

Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P316, P321, P330, P405, and P501

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