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CAS 126938-14-5 4-Methylumbelliferylbeta-D-galactopyranoside-6-sulfatesodiumsalt molecular structure lightbox
CAS RN: 126938-14-5

4-Methylumbelliferylbeta-D-galactopyranoside-6-sulfatesodiumsalt

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250110 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS126938-14-5
  • Purity/Analytical Methods: >99.0%
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126938-14-5 / [(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl hydrogen sulfate

Standard CAS: 126938-14-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
126938-14-5
Multi CAS
No
Molecular Formula
C16H18O11S
Molecular Weight
418.400000
Exact Mass
418.056983
SMILES
CC1=CC(=O)OC2=C1C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)COS(=O)(=O)O)O)O)O
InChI
InChI=1S/C16H18O11S/c1-7-4-12(17)26-10-5-8(2-3-9(7)10)25-16-15(20)14(19)13(18)11(27-16)6-24-28(21,22)23/h2-5,11,13-16,18-20H,6H2,1H3,(H,21,22,23)/t11-,13+,14+,15-,16-/m1/s1
InChIKey
PAMBMLAUEGWIPT-DZQJYWQESA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
10
Fraction Csp3
0.44
Rotatable bonds
5
H-bond acceptors
10
H-bond donors
4
Molar refractivity
92.03
TPSA
172.96

LogP / Solubility

WLOGP
-0.89
MLOGP
-0.76
XLogP3
-1.7
Consensus LogP
-1.12
Log S (ESOL)
-1.81
Class (ESOL)
Soluble
Log S (Ali)
-2.35
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.24
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)
-5.91

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

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