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CAS 146-28-1 thiopropazate dihydrochloride molecular structure lightbox
CAS RN: 146-28-1

thiopropazate dihydrochloride

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Batchno.20250202 25mg In stock Shanghai Inquiry
  • Product code: starshine_CAS146-28-1
  • Purity/Analytical Methods: >99.0%
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146-28-1 / 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethyl acetate;dihydrochloride

Standard CAS: 146-28-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
146-28-1
Multi CAS
No
Molecular Formula
C23H30Cl3N3O2S
Molecular Weight
518.900000
Exact Mass
517.112431
SMILES
CC(=O)OCCN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl.Cl.Cl
InChI
InChI=1S/C23H28ClN3O2S.2ClH/c1-18(28)29-16-15-26-13-11-25(12-14-26)9-4-10-27-20-5-2-3-6-22(20)30-23-8-7-19(24)17-21(23)27;;/h2-3,5-8,17H,4,9-16H2,1H3;2*1H
InChIKey
DRLLEHPFGRESBT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
12
Fraction Csp3
0.43
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
2
Molar refractivity
137.65
TPSA
36.02

LogP / Solubility

WLOGP
5.36
MLOGP
4.75
XLogP3
5.36
Consensus LogP
5.16
Log S (ESOL)
-6.25
Class (ESOL)
Insoluble
Log S (Ali)
-7.68
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.32
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.08

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Leadlikeness
No
Synthetic Accessibility
3

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