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CAS 52714-87-1 EMETINE HYDROBROMIDE molecular structure lightbox
CAS RN: 52714-87-1

EMETINE HYDROBROMIDE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260120 20mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS52714-87-1
  • Purity/Analytical Methods: >99.0%
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52714-87-1 / 2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine;hydrobromide

Standard CAS: 52714-87-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
52714-87-1
Multi CAS
Yes
Molecular Formula
BC29H41O4Rn2
Molecular Weight
561.500000
Exact Mass
560.224970
InChI
InChI=1S/C29H40N2O4.BrH/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24;/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3;1H/t18-,21-,24+,25-;/m0./s1
InChIKey
FHNALUQESJTZNT-MRFSYGAJSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
12
Fraction Csp3
0.59
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
1
Molar refractivity
148.38
TPSA
52.19

LogP / Solubility

WLOGP
5.52
MLOGP
4.9
XLogP3
5.52
Consensus LogP
5.31
Log S (ESOL)
-6.58
Class (ESOL)
Insoluble
Log S (Ali)
-8.15
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.73
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.23

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Leadlikeness
No
Synthetic Accessibility
7

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