CAS RN: 61714-25-8
N-(6-Aminohexyl)-1-naphthalenesulfonamide Hydrochloride
Product Availability
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2 package records1 with current stock2 grade groups
- Product code: ICTA2410
- Purity/Analytical Methods: >98.0%(HPLC)(N)
61714-25-8 / N-(6-aminohexyl)naphthalene-1-sulfonamide;hydrochloride
Basic Information
CAS
61714-25-8
Multi CAS
Yes
Molecular Formula
C16H23CLN2O2S
Molecular Weight
342.900000
Exact Mass
342.116877
InChI
InChI=1S/C16H22N2O2S.ClH/c17-12-5-1-2-6-13-18-21(19,20)16-11-7-9-14-8-3-4-10-15(14)16;/h3-4,7-11,18H,1-2,5-6,12-13,17H2;1H
InChIKey
HOCSVIGHWPLMFC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
10
Fraction Csp3
0.38
Rotatable bonds
8
H-bond acceptors
3
H-bond donors
2
Molar refractivity
93.91
TPSA
72.19
LogP / Solubility
WLOGP
3.06
MLOGP
2.71
XLogP3
3.06
Consensus LogP
2.94
Log S (ESOL)
-3.7
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.58
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.39
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.64
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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