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CAS 207598-26-3 N-METHYL-3-INDOLYL-BETA-D-GALACTOPYRANOSIDE molecular structure lightbox
CAS RN: 207598-26-3

N-METHYL-3-INDOLYL-BETA-D-GALACTOPYRANOSIDE

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2 package records0 with current stock1 grade group
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Batchno.20250924 1g Out of stock Inquiry
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  • Product code: starshine_CAS207598-26-3
  • Purity/Analytical Methods: >99.0%
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207598-26-3 / (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(1-methylindol-3-yl)oxyoxane-3,4,5-triol

Standard CAS: 207598-26-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
207598-26-3
Multi CAS
No
Molecular Formula
C15H19NO6
Molecular Weight
309.310000
Exact Mass
309.121237
SMILES
CN1C=C(C2=CC=CC=C21)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O
InChI
InChI=1S/C15H19NO6/c1-16-6-10(8-4-2-3-5-9(8)16)21-15-14(20)13(19)12(18)11(7-17)22-15/h2-6,11-15,17-20H,7H2,1H3/t11-,12+,13+,14-,15-/m1/s1
InChIKey
FDECOIVNOJUVCV-GZBLMMOJSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
9
Fraction Csp3
0.47
Rotatable bonds
3
H-bond acceptors
7
H-bond donors
4
Molar refractivity
77.31
TPSA
104.31

LogP / Solubility

WLOGP
-0.64
MLOGP
-0.55
XLogP3
-0.2
Consensus LogP
-0.46
Log S (ESOL)
-1.46
Class (ESOL)
Soluble
Log S (Ali)
-1.63
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.5
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)
-5.06

Drug-likeness / Medicinal Chemistry

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

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