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CAS 71484-85-0 4-Nitrophenyl α-D-Glucuronide molecular structure lightbox
CAS RN: 71484-85-0

4-Nitrophenyl α-D-Glucuronide

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251219 5mg / 25mg Confirm by inquiry Shanghai Inquiry
  • Product code: ICTN0857
  • Purity/Analytical Methods: >97.0%(HPLC)
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71484-85-0 / 3,4,5-trihydroxy-6-(4-nitrophenoxy)oxane-2-carboxylic acid

Standard CAS: 71484-85-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
71484-85-0
Multi CAS
Yes
Molecular Formula
C12H13NO9
Molecular Weight
315.230000
Exact Mass
315.059031
InChI
InChI=1S/C12H13NO9/c14-7-8(15)10(11(17)18)22-12(9(7)16)21-6-3-1-5(2-4-6)13(19)20/h1-4,7-10,12,14-16H,(H,17,18)
InChIKey
QSUILVWOWLUOEU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
4
H-bond acceptors
8
H-bond donors
4
Molar refractivity
68.04
TPSA
159.59

LogP / Solubility

WLOGP
-1.13
MLOGP
-0.98
XLogP3
-0.2
Consensus LogP
-0.77
Log S (ESOL)
-1.02
Class (ESOL)
Soluble
Log S (Ali)
-1.33
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.25
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
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
5

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