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CAS 143231-38-3 Glucobrassicin potassium salt molecular structure lightbox
CAS RN: 143231-38-3

Glucobrassicin potassium salt

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2 package records0 with current stock1 grade group
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Batchno.20251009 1mg Out of stock Inquiry
Batchno.20250902 5mg Out of stock Inquiry
  • Product code: starshine_CAS143231-38-3
  • Purity/Analytical Methods: >99.0%
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143231-38-3 / potassium [(E)-[2-(1H-indol-2-yl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino] sulfate

Standard CAS: 143231-38-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
143231-38-3
Multi CAS
No
Molecular Formula
C16H19KN2O9S2
Molecular Weight
486.600000
Exact Mass
486.016904
SMILES
C1=CC=C2C(=C1)C=C(N2)C/C(=N\OS(=O)(=O)[O-])/S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O.[K+]
InChI
InChI=1S/C16H20N2O9S2.K/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)6-9-5-8-3-1-2-4-10(8)17-9;/h1-5,11,13-17,19-22H,6-7H2,(H,23,24,25);/q;+1/p-1/b18-12+;/t11-,13-,14+,15-,16+;/m1./s1
InChIKey
ICVHMAVPAPROCX-YBOYLLCLSA-M

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
9
Fraction Csp3
0.44
Rotatable bonds
6
H-bond acceptors
11
H-bond donors
5
Molar refractivity
101.58
TPSA
184.73

LogP / Solubility

WLOGP
-3.96
MLOGP
-3.45
XLogP3
-3.96
Consensus LogP
-3.79
Log S (ESOL)
-0.19
Class (ESOL)
Very soluble
Log S (Ali)
-0.69
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.25
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)
-8.5

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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