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CAS 81147-92-4 Esmolol molecular structure lightbox
CAS RN: 81147-92-4

Esmolol

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4 package records4 with current stock2 grade groups
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  • Product code: ICTE1106
  • Purity/Analytical Methods: >98.0%(GC)
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81147-92-4 / methyl 3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoate

Standard CAS: 81147-92-4 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
81147-92-4
Multi CAS
Yes
Molecular Formula
C16H25NO4
Molecular Weight
295.370000
Exact Mass
295.178358
InChI
InChI=1S/C16H25NO4/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3
InChIKey
AQNDDEOPVVGCPG-UHFFFAOYSA-N

Physical Properties

Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
9
H-bond acceptors
5
H-bond donors
2
Molar refractivity
81.42
TPSA
67.79

LogP / Solubility

WLOGP
1.53
MLOGP
1.36
XLogP3
1.9
Consensus LogP
1.6
Log S (ESOL)
-2.25
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.09
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.93
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.44

Drug-likeness / Medicinal Chemistry

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

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