CAS RN: 72200-76-1
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4 package records2 with current stock3 grade groups
- Product code: starshine_CAS72200-76-1
- Purity/Analytical Methods: >99.0%
72200-76-1 / 2-amino-2-(hydroxymethyl)propane-1,3-diol;(E)-but-2-enedioic acid
Basic Information
CAS
72200-76-1
Multi CAS
Yes
Molecular Formula
C8H15NO7
Molecular Weight
237.210000
Exact Mass
237.084852
InChI
InChI=1S/C4H11NO3.C4H4O4/c5-4(1-6,2-7)3-8;5-3(6)1-2-4(7)8/h6-8H,1-3,5H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKey
HTMWOUBCEZXSHN-WLHGVMLRSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Fraction Csp3
0.5
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
6
Molar refractivity
52.59
TPSA
161.31
LogP / Solubility
WLOGP
-2.63
MLOGP
-2.31
XLogP3
-2.63
Consensus LogP
-2.52
Log S (ESOL)
0.67
Class (ESOL)
Highly soluble
Log S (Ali)
0.39
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.38
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)
-6.03
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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