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CAS 2021255-73-0 PHENYLEPHRINE GLUCURONIDE molecular structure lightbox
CAS RN: 2021255-73-0

PHENYLEPHRINE GLUCURONIDE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250728 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS2021255-73-0
  • Purity/Analytical Methods: >99.0%
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2021255-73-0 / (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenoxy]oxane-2-carboxylic acid

Standard CAS: 2021255-73-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2021255-73-0
Multi CAS
No
Molecular Formula
C15H21NO8
Molecular Weight
343.330000
Exact Mass
343.126717
SMILES
CNC[C@@H](C1=CC(=CC=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)O
InChI
InChI=1S/C15H21NO8/c1-16-6-9(17)7-3-2-4-8(5-7)23-15-12(20)10(18)11(19)13(24-15)14(21)22/h2-5,9-13,15-20H,6H2,1H3,(H,21,22)/t9-,10-,11-,12+,13-,15+/m0/s1
InChIKey
DMVJUYDQYGHJIC-QBOXMOKDSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
6
H-bond acceptors
8
H-bond donors
6
Molar refractivity
80.27
TPSA
148.71

LogP / Solubility

WLOGP
-1.79
MLOGP
-1.56
XLogP3
-3.6
Consensus LogP
-2.32
Log S (ESOL)
-0.63
Class (ESOL)
Very soluble
Log S (Ali)
-1.08
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.13
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)
-6.08

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
5.5

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