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CAS 216971-58-3 3-Indolyl–D-glucuronideCyclohexylammoniumsalt molecular structure lightbox
CAS RN: 216971-58-3

3-Indolyl–D-glucuronideCyclohexylammoniumsalt

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260610 5mg / 25mg / 100mg / 500mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS216971-58-3
  • Purity/Analytical Methods: >99.0%
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216971-58-3 / cyclohexanamine;(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(1H-indol-3-yloxy)oxane-2-carboxylic acid

Standard CAS: 216971-58-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
216971-58-3
Multi CAS
No
Molecular Formula
C20H28N2O7
Molecular Weight
408.400000
Exact Mass
408.189651
SMILES
C1CCC(CC1)N.C1=CC=C2C(=C1)C(=CN2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
InChI
InChI=1S/C14H15NO7.C6H13N/c16-9-10(17)12(13(19)20)22-14(11(9)18)21-8-5-15-7-4-2-1-3-6(7)8;7-6-4-2-1-3-5-6/h1-5,9-12,14-18H,(H,19,20);6H,1-5,7H2/t9-,10-,11+,12-,14+;/m0./s1
InChIKey
YGIPNZMTCTUCAX-CYRSAHDMSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
9
Fraction Csp3
0.55
Rotatable bonds
3
H-bond acceptors
7
H-bond donors
6
Molar refractivity
104.3
TPSA
158.26

LogP / Solubility

WLOGP
0.72
MLOGP
0.66
XLogP3
0.72
Consensus LogP
0.7
Log S (ESOL)
-2.86
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.43
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.27
Class (SILICOS-IT)
Poorly 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)
-4.7

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5

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