CAS RN: 53185-12-9
fagomine
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7 package records6 with current stock3 grade groups
- Product code: starshine_CAS53185-12-9
- Purity/Analytical Methods: >99.0%
53185-12-9 / (2R,3R,4R)-2-(hydroxymethyl)piperidine-3,4-diol
Basic Information
CAS
53185-12-9
Multi CAS
Yes
Molecular Formula
C6H13NO3
Molecular Weight
147.170000
Exact Mass
147.089543
InChI
InChI=1S/C6H13NO3/c8-3-4-6(10)5(9)1-2-7-4/h4-10H,1-3H2/t4-,5-,6-/m1/s1
InChIKey
YZNNBIPIQWYLDM-HSUXUTPPSA-N
Physical Properties
Melting Point
186 - 188 °C
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
4
Molar refractivity
35.51
TPSA
72.72
LogP / Solubility
WLOGP
-1.94
MLOGP
-1.71
XLogP3
-1.4
Consensus LogP
-1.68
Log S (ESOL)
0.53
Class (ESOL)
Highly soluble
Log S (Ali)
0.63
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.87
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)
-4.99
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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