CAS RN: 15855-91-1
H-GLY-BETA-ALA-NH2 HCL
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4 package records3 with current stock2 grade groups
- Product code: starshine_CAS15855-91-1
- Purity/Analytical Methods: >99.0%
15855-91-1 / (2S)-2-[(2-aminoacetyl)amino]propanamide;hydrochloride
Basic Information
CAS
15855-91-1
Multi CAS
No
Molecular Formula
C5H12ClN3O2
Molecular Weight
181.620000
Exact Mass
181.061804
SMILES
C[C@@H](C(=O)N)NC(=O)CN.Cl
InChI
InChI=1S/C5H11N3O2.ClH/c1-3(5(7)10)8-4(9)2-6;/h3H,2,6H2,1H3,(H2,7,10)(H,8,9);1H/t3-;/m0./s1
InChIKey
WKMHRZQCACUPFQ-DFWYDOINSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.6
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
3
Molar refractivity
43.1
TPSA
98.21
LogP / Solubility
WLOGP
-1.64
MLOGP
-1.45
XLogP3
-1.64
Consensus LogP
-1.58
Log S (ESOL)
0.27
Class (ESOL)
Highly soluble
Log S (Ali)
0.14
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.16
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
2
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