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CAS 107381-32-8 (S)-Propafenone molecular structure lightbox
CAS RN: 107381-32-8

(S)-Propafenone

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Batchno.20250213 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS107381-32-8
  • Purity/Analytical Methods: >99.0%
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107381-32-8 / 1-[2-[(2S)-2-hydroxy-3-(propylamino)propoxy]phenyl]-3-phenylpropan-1-one

propafenone | Propafenona | Propafenonum

Standard CAS: 107381-32-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
107381-32-8
Multi CAS
Yes
Molecular Formula
C21H27NO3
Molecular Weight
341.400000
Exact Mass
341.199094
SMILES
CCCNC[C@@H](COC1=CC=CC=C1C(=O)CCC2=CC=CC=C2)O
InChI
InChI=1S/C21H27NO3/c1-2-14-22-15-18(23)16-25-21-11-7-6-10-19(21)20(24)13-12-17-8-4-3-5-9-17/h3-11,18,22-23H,2,12-16H2,1H3/t18-/m0/s1
InChIKey
JWHAUXFOSRPERK-SFHVURJKSA-N
Synonyms
propafenone Propafenona Propafenonum 1-(2-(2-hydroxy-3-(propylamino)propoxy)phenyl)-3-phenylpropan-1-one Propafenon Hexal

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.38
Rotatable bonds
11
H-bond acceptors
4
H-bond donors
2
Molar refractivity
100.2
TPSA
58.56

LogP / Solubility

WLOGP
3.24
MLOGP
2.87
XLogP3
3.3
Consensus LogP
3.14
Log S (ESOL)
-3.63
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.7
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.89
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.5

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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