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CAS 15592-37-7 Glucoerucin potassium salt molecular structure lightbox
CAS RN: 15592-37-7

Glucoerucin potassium salt

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  • Product code: starshine_CAS15592-37-7
  • Purity/Analytical Methods: >99.0%
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15592-37-7 / potassium [(E)-[5-methylsulfanyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentylidene]amino] sulfate

Standard CAS: 15592-37-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
15592-37-7
Multi CAS
No
Molecular Formula
C12H22KNO9S3
Molecular Weight
459.600000
Exact Mass
459.009376
SMILES
CSCCCC/C(=N\OS(=O)(=O)[O-])/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O.[K+]
InChI
InChI=1S/C12H23NO9S3.K/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12;/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20);/q;+1/p-1/b13-8+;/t7-,9-,10+,11-,12+;/m1./s1
InChIKey
CFTVNYXGWYKWFH-DHPXDJSUSA-M

Computed Properties

Structural Parameters

Heavy atom count
26
Fraction Csp3
0.92
Rotatable bonds
9
H-bond acceptors
12
H-bond donors
4
Molar refractivity
91.81
TPSA
168.94

LogP / Solubility

WLOGP
-4.15
MLOGP
-3.62
XLogP3
-4.15
Consensus LogP
-3.97
Log S (ESOL)
0.52
Class (ESOL)
Highly soluble
Log S (Ali)
-0.33
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.28
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-8.47

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
Precautionary Statement Codes
P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501

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