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CAS 104383-17-7 sabeluzole molecular structure lightbox
CAS RN: 104383-17-7

sabeluzole

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  • Product code: starshine_CAS104383-17-7
  • Purity/Analytical Methods: >99.0%
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104383-17-7 / 1-[4-[1,3-benzothiazol-2-yl(methyl)amino]piperidin-1-yl]-3-(4-fluorophenoxy)propan-2-ol

SABELUZOLE | R 58735 | Sabeluzol

Standard CAS: 104383-17-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
104383-17-7
Multi CAS
Yes
Molecular Formula
C22H26FN3O2S
Molecular Weight
415.500000
Exact Mass
415.172976
SMILES
CN(C1CCN(CC1)CC(COC2=CC=C(C=C2)F)O)C3=NC4=CC=CC=C4S3
InChI
InChI=1S/C22H26FN3O2S/c1-25(22-24-20-4-2-3-5-21(20)29-22)17-10-12-26(13-11-17)14-18(27)15-28-19-8-6-16(23)7-9-19/h2-9,17-18,27H,10-15H2,1H3
InChIKey
IGMKTIJBFUMVIN-UHFFFAOYSA-N
Synonyms
SABELUZOLE R 58735 Sabeluzol R-58735 A998504XY4

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
15
Fraction Csp3
0.41
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
1
Molar refractivity
115.39
TPSA
48.83

LogP / Solubility

WLOGP
3.78
MLOGP
3.35
XLogP3
4.6
Consensus LogP
3.91
Log S (ESOL)
-4.72
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.69
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.33
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.57

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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