CAS RN: 334887-43-3
ALPHA-AMINO-4-HEXYL-2,3-DIHYDRO-3-OXO-5-ISOXAZOLEPROPANOIC ACID
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS334887-43-3
- Purity/Analytical Methods: >99.0%
334887-43-3 / 2-amino-3-(4-hexyl-3-oxo-1,2-oxazol-5-yl)propanoic acid
Basic Information
CAS
334887-43-3
Multi CAS
Yes
Molecular Formula
C12H20N2O4
Molecular Weight
256.300000
Exact Mass
256.142307
InChI
InChI=1S/C12H20N2O4/c1-2-3-4-5-6-8-10(18-14-11(8)15)7-9(13)12(16)17/h9H,2-7,13H2,1H3,(H,14,15)(H,16,17)
InChIKey
OKJBLHIYOWSQDJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
5
Fraction Csp3
0.67
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
3
Molar refractivity
66.49
TPSA
109.32
LogP / Solubility
WLOGP
1.05
MLOGP
0.93
XLogP3
-0.6
Consensus LogP
0.46
Log S (ESOL)
-1.77
Class (ESOL)
Soluble
Log S (Ali)
-2.42
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.15
Class (SILICOS-IT)
Poorly soluble
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)
-3.54
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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