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CAS 1796931-48-0 Mirabegron Impurity molecular structure lightbox
CAS RN: 1796931-48-0

Mirabegron Impurity

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250304 25mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1796931-48-0
  • Purity/Analytical Methods: >99.0%
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1796931-48-0 / 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetamide

Standard CAS: 1796931-48-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1796931-48-0
Multi CAS
No
Molecular Formula
C21H24N4O2S
Molecular Weight
396.500000
Exact Mass
396.161997
SMILES
C1=CC=C(C=C1)[C@@H](CNCCC2=CC=C(C=C2)NC(=O)CC3=CSC(=N3)N)O
InChI
InChI=1S/C21H24N4O2S/c22-21-25-18(14-28-21)12-20(27)24-17-8-6-15(7-9-17)10-11-23-13-19(26)16-4-2-1-3-5-16/h1-9,14,19,23,26H,10-13H2,(H2,22,25)(H,24,27)/t19-/m1/s1
InChIKey
PBAPPPCECJKMCM-LJQANCHMSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
17
Fraction Csp3
0.24
Rotatable bonds
9
H-bond acceptors
6
H-bond donors
4
Molar refractivity
113.28
TPSA
100.27

LogP / Solubility

WLOGP
2.77
MLOGP
2.46
XLogP3
2.1
Consensus LogP
2.44
Log S (ESOL)
-3.9
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.81
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.62
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.17

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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