CAS RN: 7769-79-1
2-Aminohexadecanoic acid
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS7769-79-1
- Purity/Analytical Methods: >99.0%
7769-79-1 / 2-aminohexadecanoic acid
Basic Information
CAS
7769-79-1
Multi CAS
No
Molecular Formula
C16H33NO2
Molecular Weight
271.440000
Exact Mass
271.251129
InChI
InChI=1S/C16H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19/h15H,2-14,17H2,1H3,(H,18,19)
InChIKey
XELWBYCKQCNAGY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Fraction Csp3
0.94
Rotatable bonds
14
H-bond acceptors
2
H-bond donors
2
Molar refractivity
81.31
TPSA
63.32
LogP / Solubility
WLOGP
4.49
MLOGP
3.96
XLogP3
3.9
Consensus LogP
4.12
Log S (ESOL)
-3.43
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.03
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.83
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)
-1.19
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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