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CAS 117928-94-6 GLYX 13 molecular structure lightbox
CAS RN: 117928-94-6

GLYX 13

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6 package records4 with current stock1 grade group
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Batchno.20251201 100mg Out of stock Inquiry
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  • Product code: starshine_CAS117928-94-6
  • Purity/Analytical Methods: >99.0%
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117928-94-6 / (2S)-1-[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]pyrrolidine-2-carboxamide

SCHEMBL17210753

Standard CAS: 117928-94-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
117928-94-6
Multi CAS
Yes
Molecular Formula
C18H31N5O6
Molecular Weight
413.500000
Exact Mass
413.227434
SMILES
C[C@H]([C@@H](C(=O)N1CCC[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N)N)O
InChI
InChI=1S/C18H31N5O6/c1-9(24)13(19)18(29)23-8-4-6-12(23)17(28)22-7-3-5-11(22)16(27)21-14(10(2)25)15(20)26/h9-14,24-25H,3-8,19H2,1-2H3,(H2,20,26)(H,21,27)/t9-,10-,11+,12+,13+,14+/m1/s1
InChIKey
GIBQQARAXHVEGD-BSOLPCOYSA-N
Synonyms
SCHEMBL17210753

Computed Properties

Structural Parameters

Heavy atom count
29
Fraction Csp3
0.78
Rotatable bonds
7
H-bond acceptors
7
H-bond donors
5
Molar refractivity
101.93
TPSA
179.29

LogP / Solubility

WLOGP
-2.97
MLOGP
-2.59
XLogP3
-2.8
Consensus LogP
-2.79
Log S (ESOL)
-0.07
Class (ESOL)
Very soluble
Log S (Ali)
-0.8
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.72
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-7.35

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5

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