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CAS 5591-45-7 CIS-THIOTHIXENE molecular structure lightbox
CAS RN: 5591-45-7

CIS-THIOTHIXENE

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Batchno.20260215 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS5591-45-7
  • Purity/Analytical Methods: >99.0%
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5591-45-7 / N,N-dimethyl-9-[3-(4-methylpiperazin-1-yl)propylidene]thioxanthene-2-sulfonamide

Standard CAS: 5591-45-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
5591-45-7
Multi CAS
Yes
Molecular Formula
C23H29N3O2S2
Molecular Weight
443.600000
Exact Mass
443.170120
InChI
InChI=1S/C23H29N3O2S2/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26/h4-5,7-11,17H,6,12-16H2,1-3H3
InChIKey
GFBKORZTTCHDGY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
12
Fraction Csp3
0.39
Rotatable bonds
5
H-bond acceptors
5
Molar refractivity
123.51
TPSA
43.86

LogP / Solubility

WLOGP
3.47
MLOGP
3.08
XLogP3
3.8
Consensus LogP
3.45
Log S (ESOL)
-4.74
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.7
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.02
Class (SILICOS-IT)
Insoluble

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
Yes
Log Kp (skin permeation)
-2.96

Drug-likeness / Medicinal Chemistry

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

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