CAS RN: 65595-90-6
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS65595-90-6
- Purity/Analytical Methods: >99.0%
65595-90-6 / N-(6-aminohexyl)-5-chloronaphthalene-1-sulfonamide
Basic Information
CAS
65595-90-6
Multi CAS
Yes
Molecular Formula
C16H21CLN2O2S
Molecular Weight
340.900000
Exact Mass
340.101227
InChI
InChI=1S/C16H21ClN2O2S/c17-15-9-5-8-14-13(15)7-6-10-16(14)22(20,21)19-12-4-2-1-3-11-18/h5-10,19H,1-4,11-12,18H2
InChIKey
IDEHCMNLNCJQST-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
91.67
TPSA
72.19
LogP / Solubility
WLOGP
3.29
MLOGP
2.91
XLogP3
3.3
Consensus LogP
3.17
Log S (ESOL)
-3.83
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.73
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.57
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)
-2.46
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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