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CAS 1684452-83-2 Mirabegron Impurity molecular structure lightbox
CAS RN: 1684452-83-2

Mirabegron Impurity

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251231 25mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1684452-83-2
  • Purity/Analytical Methods: >99.0%
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1684452-83-2 / 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]-[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetamide

Standard CAS: 1684452-83-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1684452-83-2
Multi CAS
No
Molecular Formula
C26H28N6O3S2
Molecular Weight
536.700000
Exact Mass
536.166431
SMILES
C1=CC=C(C=C1)[C@H](CN(CCC2=CC=C(C=C2)NC(=O)CC3=CSC(=N3)N)C(=O)CC4=CSC(=N4)N)O
InChI
InChI=1S/C26H28N6O3S2/c27-25-30-20(15-36-25)12-23(34)29-19-8-6-17(7-9-19)10-11-32(14-22(33)18-4-2-1-3-5-18)24(35)13-21-16-37-26(28)31-21/h1-9,15-16,22,33H,10-14H2,(H2,27,30)(H2,28,31)(H,29,34)/t22-/m0/s1
InChIKey
JASFVOWZGHSXRG-QFIPXVFZSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
22
Fraction Csp3
0.23
Rotatable bonds
11
H-bond acceptors
9
H-bond donors
4
Molar refractivity
147.22
TPSA
147.46

LogP / Solubility

WLOGP
3.29
MLOGP
2.94
XLogP3
2.3
Consensus LogP
2.84
Log S (ESOL)
-4.96
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.34
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.2
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.66

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5

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