CAS RN: 6333-54-6
STE-GLY-OH
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS6333-54-6
- Purity/Analytical Methods: >99.0%
6333-54-6 / 2-(octadecanoylamino)acetic acid
Basic Information
CAS
6333-54-6
Multi CAS
Yes
Molecular Formula
C20H39NO3
Molecular Weight
341.500000
Exact Mass
341.292994
InChI
InChI=1S/C20H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)21-18-20(23)24/h2-18H2,1H3,(H,21,22)(H,23,24)
InChIKey
UEYROBDNFIWNST-UHFFFAOYSA-N
Physical Properties
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
24
Fraction Csp3
0.9
Rotatable bonds
18
H-bond acceptors
2
H-bond donors
2
Molar refractivity
100.19
TPSA
66.4
LogP / Solubility
WLOGP
5.45
MLOGP
4.81
XLogP3
7.5
Consensus LogP
5.92
Log S (ESOL)
-4.2
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.29
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.56
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.93
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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