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CAS 1866-13-3 Propionylcholine p-Toluenesulfonate molecular structure lightbox
CAS RN: 1866-13-3

Propionylcholine p-Toluenesulfonate

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251226 200mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: ICTP0517
  • Purity/Analytical Methods: >98.0%(T)(HPLC)
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1866-13-3 / 4-methylbenzenesulfonate;trimethyl(2-propanoyloxyethyl)azanium

Standard CAS: 1866-13-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1866-13-3
Multi CAS
No
Molecular Formula
C15H25NO5S
Molecular Weight
331.400000
Exact Mass
331.145344
SMILES
CCC(=O)OCC[N+](C)(C)C.CC1=CC=C(C=C1)S(=O)(=O)[O-]
InChI
InChI=1S/C8H18NO2.C7H8O3S/c1-5-8(10)11-7-6-9(2,3)4;1-6-2-4-7(5-3-6)11(8,9)10/h5-7H2,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKey
QEWHHEJZLZTUQT-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
5
H-bond acceptors
5
Molar refractivity
83.29
TPSA
83.5

LogP / Solubility

WLOGP
1.54
MLOGP
1.38
XLogP3
1.54
Consensus LogP
1.49
Log S (ESOL)
-2.74
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.39
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.7
Class (SILICOS-IT)
Poorly 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)
-3.64

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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