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CAS 1005410-32-1 Methylnaltrexone Bromide Impurity 4 molecular structure lightbox
CAS RN: 1005410-32-1

Methylnaltrexone Bromide Impurity 4

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250626 1mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1005410-32-1
  • Purity/Analytical Methods: >99.0%
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1005410-32-1 / (1R,9R,10S,17R)-17-(cyclopropylmethyl)-3,10-dihydroxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2,5,7-triene-4,13-dione bromide

Methylnaltrexone Bromide Impurity 4 | Naltrexone methylbromide Impurity B

Standard CAS: 1005410-32-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1005410-32-1
Multi CAS
No
Molecular Formula
C21H26BrNO4
Molecular Weight
436.300000
Exact Mass
435.104520
SMILES
C[N@@+]1(CC[C@]23CC(=O)CC[C@]2([C@H]1C=C4C3=C(C(=O)C=C4)O)O)CC5CC5.[Br-]
InChI
InChI=1S/C21H25NO4.BrH/c1-22(12-13-2-3-13)9-8-20-11-15(23)6-7-21(20,26)17(22)10-14-4-5-16(24)19(25)18(14)20;/h4-5,10,13,17,26H,2-3,6-9,11-12H2,1H3;1H/t17-,20-,21-,22-;/m1./s1
InChIKey
CAMJBMQJLKXDEM-PDQMAGOMSA-N
Synonyms
Methylnaltrexone Bromide Impurity 4 Naltrexone methylbromide Impurity B

Computed Properties

Structural Parameters

Heavy atom count
27
Fraction Csp3
0.62
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
95.17
TPSA
74.6

LogP / Solubility

WLOGP
-1.02
MLOGP
-0.87
XLogP3
-1.02
Consensus LogP
-0.97
Log S (ESOL)
-1.77
Class (ESOL)
Soluble
Log S (Ali)
-2.4
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.89
Class (SILICOS-IT)
Soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.11

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7.5

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