CAS RN: 42954-15-4
Mercaptoethylammonium Bromide
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS42954-15-4
- Purity/Analytical Methods: >99.0%
42954-15-4 / 2-aminoethanethiol;hydrobromide
Basic Information
CAS
42954-15-4
Multi CAS
No
Molecular Formula
BC2H8RnS
Molecular Weight
158.060000
Exact Mass
156.956080
InChI
InChI=1S/C2H7NS.BrH/c3-1-2-4;/h4H,1-3H2;1H
InChIKey
HPFRRTFGBNMTDH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
5
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
33.23
TPSA
26.02
LogP / Solubility
WLOGP
0.45
MLOGP
0.39
XLogP3
0.45
Consensus LogP
0.43
Log S (ESOL)
-1.04
Class (ESOL)
Soluble
Log S (Ali)
-1.18
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.18
Class (SILICOS-IT)
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)
-3.36
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
1
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