CAS RN: 197587-43-2
(11-Mercaptoundecyl)trimethylammonium bromide
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS197587-43-2
- Purity/Analytical Methods: >99.0%
197587-43-2 / trimethyl(11-sulfanylundecyl)azanium bromide
Basic Information
CAS
197587-43-2
Multi CAS
No
Molecular Formula
C14H32BrNS
Molecular Weight
326.380000
Exact Mass
325.143880
SMILES
C[N+](C)(C)CCCCCCCCCCCS.[Br-]
InChI
InChI=1S/C14H31NS.BrH/c1-15(2,3)13-11-9-7-5-4-6-8-10-12-14-16;/h4-14H2,1-3H3;1H
InChIKey
SCOCXONJTURWMB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Fraction Csp3
1
Rotatable bonds
11
H-bond acceptors
1
H-bond donors
1
Molar refractivity
78.31
TPSA
1.0000
LogP / Solubility
WLOGP
1.14
MLOGP
1.02
XLogP3
1.14
Consensus LogP
1.1
Log S (ESOL)
-1.85
Class (ESOL)
Soluble
Log S (Ali)
-3.06
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.05
Class (SILICOS-IT)
Slightly 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)
-3.9
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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- CAS RN: 197638-76-9
- Product Code: starshine_CAS197638-76-9
- Purity/Analytical method: >99.0%
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