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CAS 58073-59-9 (endo,anti)-(±)-3-(3-hydroxy-1-oxo-2-phenylpropoxy)-8-isopropyl-8-methyl-8-azoniabicyclo[3.2.1]octane bromide molecular structure lightbox
CAS RN: 58073-59-9

(endo,anti)-(±)-3-(3-hydroxy-1-oxo-2-phenylpropoxy)-8-isopropyl-8-methyl-8-azoniabicyclo[3.2.1]octane bromide

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1 package records0 with current stock
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251113 10mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS58073-59-9
  • Purity/Analytical Methods: >99.0%
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58073-59-9 / (8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate bromide

Standard CAS: 58073-59-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
58073-59-9
Multi CAS
Yes
Molecular Formula
BC20H30O3Rn
Molecular Weight
412.400000
Exact Mass
411.140910
InChI
InChI=1S/C20H30NO3.BrH/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15;/h4-8,14,16-19,22H,9-13H2,1-3H3;1H/q+1;/p-1
InChIKey
LHLMOSXCXGLMMN-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.65
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
93.51
TPSA
46.53

LogP / Solubility

WLOGP
-0.14
MLOGP
-0.1
XLogP3
-0.14
Consensus LogP
-0.13
Log S (ESOL)
-2.15
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.84
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.82
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.34

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6

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