CAS RN: 89365-50-4

Salmeterol

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  • Product code: starshine_CAS89365-50-4
  • Purity/Analytical Methods: >99.0%
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89365-50-4 / 2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol

Standard CAS: 89365-50-4 Multi CAS: Yes

Basic Information

CAS
89365-50-4
Multi CAS
Yes
Molecular Formula
C25H37NO4
Molecular Weight
415.600000
Exact Mass
415.272259
InChI
InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2
InChIKey
GIIZNNXWQWCKIB-UHFFFAOYSA-N

Physical Properties

Melting Point
75.5-76.5 °C 75.7-76.5 °C 75.5 - 76.5 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
12
Fraction Csp3
0.52
Rotatable bonds
16
H-bond acceptors
5
H-bond donors
4
Molar refractivity
120.53
TPSA
81.95

LogP / Solubility

WLOGP
4.11
MLOGP
3.64
XLogP3
3.9
Consensus LogP
3.88
Log S (ESOL)
-4.24
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.93
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.69
Class (SILICOS-IT)
Insoluble

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)
-2.34

Drug-likeness / Medicinal Chemistry

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

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