CAS RN: 88919-22-6
3-(2-Aminoethyl)-N-methyl-1H-indole-5-methanesulfonamide
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS88919-22-6
- Purity/Analytical Methods: >99.0%
88919-22-6 / 1-[3-(2-aminoethyl)-1H-indol-5-yl]-N-methylmethanesulfonamide
Basic Information
CAS
88919-22-6
Multi CAS
No
Molecular Formula
C12H17N3O2S
Molecular Weight
267.350000
Exact Mass
267.104148
InChI
InChI=1S/C12H17N3O2S/c1-14-18(16,17)8-9-2-3-12-11(6-9)10(4-5-13)7-15-12/h2-3,6-7,14-15H,4-5,8,13H2,1H3
InChIKey
MURZXKIEJFJMPP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
9
Fraction Csp3
0.33
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
3
Molar refractivity
72.74
TPSA
87.98
LogP / Solubility
WLOGP
0.72
MLOGP
0.64
Consensus LogP
0.45
Log S (ESOL)
-1.99
Class (ESOL)
Soluble
Log S (Ali)
-2.27
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.59
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
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)
-3.84
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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