CAS RN: 344299-48-5
HISTAMINE-ALPHA,ALPHA,BETA,BETA-D4 2HCL
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS344299-48-5
- Purity/Analytical Methods: >99.0%
344299-48-5 / 1,1,2,2-tetradeuterio-2-(1H-imidazol-5-yl)ethanamine
Basic Information
CAS
344299-48-5
Multi CAS
Yes
Molecular Formula
C5H9N3
Molecular Weight
115.170000
Exact Mass
115.104754
InChI
InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)/i1D2,2D2
InChIKey
NTYJJOPFIAHURM-LNLMKGTHSA-N
Computed Properties
Structural Parameters
Heavy atom count
8
Aromatic heavy atom count
5
Fraction Csp3
0.4
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
31.35
TPSA
54.7
LogP / Solubility
WLOGP
-0.09
MLOGP
-0.09
XLogP3
-0.7
Consensus LogP
-0.29
Log S (ESOL)
-0.8
Class (ESOL)
Very soluble
Log S (Ali)
-0.41
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.55
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.46
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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