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CAS 2400-71-7 Pyrocatechol Monoglucoside molecular structure lightbox
CAS RN: 2400-71-7

Pyrocatechol Monoglucoside

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251002 5mg / 25mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS2400-71-7
  • Purity/Analytical Methods: >99.0%
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2400-71-7 / (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-hydroxyphenoxy)oxane-3,4,5-triol

Standard CAS: 2400-71-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2400-71-7
Multi CAS
No
Molecular Formula
C12H16O7
Molecular Weight
272.250000
Exact Mass
272.089603
SMILES
C1=CC=C(C(=C1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI
InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-4-2-1-3-6(7)14/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m1/s1
InChIKey
NMZWIAATAZXMRV-RMPHRYRLSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
7
H-bond donors
5
Molar refractivity
62.5
TPSA
119.61

LogP / Solubility

WLOGP
-1.43
MLOGP
-1.25
XLogP3
-1.4
Consensus LogP
-1.36
Log S (ESOL)
-0.66
Class (ESOL)
Very soluble
Log S (Ali)
-0.76
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.6
Class (SILICOS-IT)
Very 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)
-5.4

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4

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