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CAS 19817-95-9 1-O-indol-3-ylacetylglucose molecular structure lightbox
CAS RN: 19817-95-9

1-O-indol-3-ylacetylglucose

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5 package records3 with current stock2 grade groups
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  • Product code: starshine_CAS19817-95-9
  • Purity/Analytical Methods: >99.0%
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19817-95-9 / [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(1H-indol-3-yl)acetate

Standard CAS: 19817-95-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
19817-95-9
Multi CAS
No
Molecular Formula
C16H19NO7
Molecular Weight
337.320000
Exact Mass
337.116152
SMILES
C1=CC=C2C(=C1)C(=CN2)CC(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI
InChI=1S/C16H19NO7/c18-7-11-13(20)14(21)15(22)16(23-11)24-12(19)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-18,20-22H,5,7H2/t11-,13-,14+,15-,16+/m1/s1
InChIKey
HHDMMUWDSFASNB-JZYAIQKZSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
9
Fraction Csp3
0.44
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
5
Molar refractivity
81.86
TPSA
132.24

LogP / Solubility

WLOGP
-0.95
MLOGP
-0.82
XLogP3
-0.3
Consensus LogP
-0.69
Log S (ESOL)
-1.35
Class (ESOL)
Soluble
Log S (Ali)
-1.64
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.55
Class (SILICOS-IT)
Soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.45

Drug-likeness / Medicinal Chemistry

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

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