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CAS 113932-41-5 Tematropium molecular structure lightbox
CAS RN: 113932-41-5

Tematropium

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Batchno.20251128 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS113932-41-5
  • Purity/Analytical Methods: >99.0%
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113932-41-5 / 1-O-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-O-ethyl 2-phenylpropanedioate;methyl sulfate

Tematropium metilsulphate | Tematropium methylsulphate | CDDD-3602

Standard CAS: 113932-41-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
113932-41-5
Multi CAS
Yes
Molecular Formula
C21H31NO8S
Molecular Weight
457.500000
Exact Mass
457.177038
SMILES
CCOC(=O)C(C1=CC=CC=C1)C(=O)OC2C[C@H]3CC[C@@H](C2)[N+]3(C)C.COS(=O)(=O)[O-]
InChI
InChI=1S/C20H28NO4.CH4O4S/c1-4-24-19(22)18(14-8-6-5-7-9-14)20(23)25-17-12-15-10-11-16(13-17)21(15,2)3;1-5-6(2,3)4/h5-9,15-18H,4,10-13H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1/t15-,16+,17?,18?;
InChIKey
YLMCBOIUJONUGH-JFHFZLIBSA-M
Synonyms
Tematropium metilsulphate Tematropium methylsulphate CDDD-3602 Metilsulfato de tematropio Metilsulfate de tematropium

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
6
H-bond acceptors
8
Molar refractivity
110.55
TPSA
119.03

LogP / Solubility

WLOGP
1.74
MLOGP
1.56
XLogP3
1.74
Consensus LogP
1.68
Log S (ESOL)
-3.52
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.57
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.8
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
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)
-4.28

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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