CAS RN: 53332-27-7
DANSYL-L-ALANINE CYCLOHEXYLAMMONIUM SALT
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251001 | 100mg / 250mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS53332-27-7
- Purity/Analytical Methods: >99.0%
53332-27-7 / cyclohexanamine;(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoic acid
Basic Information
CAS
53332-27-7
Multi CAS
Yes
Molecular Formula
C21H31N3O4S
Molecular Weight
421.600000
Exact Mass
421.203528
InChI
InChI=1S/C15H18N2O4S.C6H13N/c1-10(15(18)19)16-22(20,21)14-9-5-6-11-12(14)7-4-8-13(11)17(2)3;7-6-4-2-1-3-5-6/h4-10,16H,1-3H3,(H,18,19);6H,1-5,7H2/t10-;/m0./s1
InChIKey
CZUBQNQWSOLSJH-PPHPATTJSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
10
Fraction Csp3
0.48
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
3
Molar refractivity
116.75
TPSA
112.73
LogP / Solubility
WLOGP
2.94
MLOGP
2.61
XLogP3
2.94
Consensus LogP
2.83
Log S (ESOL)
-4.23
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.14
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.44
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.21
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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