CAS RN: 1616693-92-5
Creatine riboside
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS1616693-92-5
- Purity/Analytical Methods: >99.0%
1616693-92-5 / 2-[[N'-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]carbamimidoyl]-methylamino]acetic acid
Basic Information
CAS
1616693-92-5
Multi CAS
No
Molecular Formula
C9H17N3O6
Molecular Weight
263.250000
Exact Mass
263.111735
SMILES
CN(CC(=O)O)C(=N[C@H]1[C@@H]([C@@H]([C@H](O1)CO)O)O)N
InChI
InChI=1S/C9H17N3O6/c1-12(2-5(14)15)9(10)11-8-7(17)6(16)4(3-13)18-8/h4,6-8,13,16-17H,2-3H2,1H3,(H2,10,11)(H,14,15)/t4-,6-,7-,8-/m1/s1
InChIKey
BGJFEKXALPJEGN-XVFCMESISA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Fraction Csp3
0.78
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
5
Molar refractivity
59.65
TPSA
148.84
LogP / Solubility
WLOGP
-3.24
MLOGP
-2.85
XLogP3
-2.7
Consensus LogP
-2.93
Log S (ESOL)
0.84
Class (ESOL)
Highly soluble
Log S (Ali)
0.62
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.84
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.63
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3.5
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![CAS 1616761-00-2 3-((3R,4R)-3-((2-chloro-7H-pyrrolo[2,3-d]pyriMidin-4-yl)(Methyl)aMino)-4-Methylpiperidin-1-yl)-3-oxopropanenitrile molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB32667507.gif)
