CAS RN: 55720-26-8
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5 package records4 with current stock3 grade groups
- Product code: starshine_CAS55720-26-8
- Purity/Analytical Methods: >99.0%
55720-26-8 / 2-(3-amino-3-carboxyprop-1-enoxy)ethylazanium chloride
Basic Information
CAS
55720-26-8
Multi CAS
Yes
Molecular Formula
C6H13CLN2O3
Molecular Weight
196.630000
Exact Mass
196.061470
InChI
InChI=1S/C6H12N2O3.ClH/c7-2-4-11-3-1-5(8)6(9)10;/h1,3,5H,2,4,7-8H2,(H,9,10);1H/b3-1+;/t5-;/m0./s1
InChIKey
ZDCPLYVEFATMJF-BTIOQYSDSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.5
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
3
Molar refractivity
38.46
TPSA
100.19
LogP / Solubility
WLOGP
-4.83
MLOGP
-4.25
XLogP3
-4.83
Consensus LogP
-4.64
Log S (ESOL)
2.31
Class (ESOL)
Highly soluble
Log S (Ali)
2.31
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
2.47
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)
-7.35
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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