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CAS 108928-81-0 Salmeterol Related Compound B (10 mg) (4-{1-Hydroxy-2-[6-(4-phenylbutan-2-yloxy)hexylamino]ethyl}-2-(hydroxymethyl)phenol) molecular structure lightbox
CAS RN: 108928-81-0

Salmeterol Related Compound B (10 mg) (4-{1-Hydroxy-2-[6-(4-phenylbutan-2-yloxy)hexylamino]ethyl}-2-(hydroxymethyl)phenol)

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260423 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS108928-81-0
  • Purity/Analytical Methods: >99.0%
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108928-81-0 / 2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutan-2-yloxy)hexylamino]ethyl]phenol

4-(1-Hydroxy-2-((6-((4-phenylbutan-2-yl)oxy)hexyl)amino)ethyl)-2-(hydroxymethyl)phenol | Des(phenylbutoxy)(1-methyl-3-phenyl)propoxy salmeterol | R6O50AN25U

Standard CAS: 108928-81-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
108928-81-0
Multi CAS
No
Molecular Formula
C25H37NO4
Molecular Weight
415.600000
Exact Mass
415.272259
SMILES
CC(CCC1=CC=CC=C1)OCCCCCCNCC(C2=CC(=C(C=C2)O)CO)O
InChI
InChI=1S/C25H37NO4/c1-20(11-12-21-9-5-4-6-10-21)30-16-8-3-2-7-15-26-18-25(29)22-13-14-24(28)23(17-22)19-27/h4-6,9-10,13-14,17,20,25-29H,2-3,7-8,11-12,15-16,18-19H2,1H3
InChIKey
QHJWMYXXRZALKR-UHFFFAOYSA-N
Synonyms
4-(1-Hydroxy-2-((6-((4-phenylbutan-2-yl)oxy)hexyl)amino)ethyl)-2-(hydroxymethyl)phenol Des(phenylbutoxy)(1-methyl-3-phenyl)propoxy salmeterol R6O50AN25U 2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutan-2-yloxy)hexylamino]ethyl]phenol 1-(4-Hydroxy-3-(hydroxymethyl)phenyl)-2-((6-(1-methyl-3-phenylpropoxy)hexyl)amino)ethanol

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
12
Fraction Csp3
0.52
Rotatable bonds
15
H-bond acceptors
5
H-bond donors
4
Molar refractivity
120.5
TPSA
81.95

LogP / Solubility

WLOGP
4.11
MLOGP
3.64
XLogP3
4
Consensus LogP
3.92
Log S (ESOL)
-4.31
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.93
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.57
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
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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