CAS RN: 3179-80-4
LAURAMIDOPROPYL DIMETHYLAMINE
- Product code: BeautyPersonalHomeCare-7342
3179-80-4 / N-[3-(dimethylamino)propyl]dodecanamide
Basic Information
CAS
3179-80-4
Multi CAS
Yes
Molecular Formula
C17H36N2O
Molecular Weight
284.500000
Exact Mass
284.282764
InChI
InChI=1S/C17H36N2O/c1-4-5-6-7-8-9-10-11-12-14-17(20)18-15-13-16-19(2)3/h4-16H2,1-3H3,(H,18,20)
InChIKey
TWMFGCHRALXDAR-UHFFFAOYSA-N
Physical Properties
Physical Description
Liquid, Other Solid; Liquid
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
20
Fraction Csp3
0.94
Rotatable bonds
14
H-bond acceptors
2
H-bond donors
1
Molar refractivity
88.02
TPSA
32.34
LogP / Solubility
WLOGP
3.98
MLOGP
3.51
XLogP3
5.1
Consensus LogP
4.2
Log S (ESOL)
-3.18
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.76
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.49
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.63
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
1.5
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