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CAS 39840-30-7 2-(dimethylamino)ethyl stearate molecular structure lightbox
CAS RN: 39840-30-7

2-(dimethylamino)ethyl stearate

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Batchno.20250506 100mg In stock Shanghai Inquiry
  • Product code: starshine_CAS39840-30-7
  • Purity/Analytical Methods: >99.0%
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39840-30-7 / 2-(dimethylamino)ethyl octadecanoate

Standard CAS: 39840-30-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
39840-30-7
Multi CAS
No
Molecular Formula
C22H45NO2
Molecular Weight
355.600000
Exact Mass
355.345030
InChI
InChI=1S/C22H45NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)25-21-20-23(2)3/h4-21H2,1-3H3
InChIKey
SXIOLYXSOHUULZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Fraction Csp3
0.95
Rotatable bonds
19
H-bond acceptors
3
Molar refractivity
109.06
TPSA
29.54

LogP / Solubility

WLOGP
6.35
MLOGP
5.61
XLogP3
8.6
Consensus LogP
6.85
Log S (ESOL)
-4.79
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.06
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.52
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.38

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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