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CAS 131474-38-9 D-LUCIFERIN-6-O-BETA-D-GALACTOPYRANOSIDE molecular structure lightbox
CAS RN: 131474-38-9

D-LUCIFERIN-6-O-BETA-D-GALACTOPYRANOSIDE

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3 package records1 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20251011 1mg Out of stock Inquiry
Batchno.20260120 25mg Out of stock Inquiry
Batchno.20250121 5mg In stock Inquiry
  • Product code: starshine_CAS131474-38-9
  • Purity/Analytical Methods: >99.0%
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131474-38-9 / (4S)-2-[6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid

Standard CAS: 131474-38-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
131474-38-9
Multi CAS
No
Molecular Formula
C17H18N2O8S2
Molecular Weight
442.500000
Exact Mass
442.050458
SMILES
C1[C@@H](N=C(S1)C2=NC3=C(S2)C=C(C=C3)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)C(=O)O
InChI
InChI=1S/C17H18N2O8S2/c20-4-9-11(21)12(22)13(23)17(27-9)26-6-1-2-7-10(3-6)29-15(18-7)14-19-8(5-28-14)16(24)25/h1-3,8-9,11-13,17,20-23H,4-5H2,(H,24,25)/t8-,9-,11+,12+,13-,17-/m1/s1
InChIKey
OUKXHVUTHGDBNY-VEAFCXQSSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
9
Fraction Csp3
0.47
Rotatable bonds
5
H-bond acceptors
11
H-bond donors
5
Molar refractivity
104.43
TPSA
161.93

LogP / Solubility

WLOGP
-0.58
MLOGP
-0.48
XLogP3
0.4
Consensus LogP
-0.22
Log S (ESOL)
-2.12
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.77
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.66
Class (SILICOS-IT)
Moderately 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)
-5.83

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6

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