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CAS 329218-11-3 ETHANOL, 2-[2-[4-(5-OXIDODIBENZO[B,F][1,4]THIAZEPIN-11-YL)-1-PIPERAZINYL]ETHOXY]- ,DIHYDROCHLORIDE molecular structure lightbox
CAS RN: 329218-11-3

ETHANOL, 2-[2-[4-(5-OXIDODIBENZO[B,F][1,4]THIAZEPIN-11-YL)-1-PIPERAZINYL]ETHOXY]- ,DIHYDROCHLORIDE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251128 5mg / 10mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS329218-11-3
  • Purity/Analytical Methods: >99.0%
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329218-11-3 / 2-[2-[4-(11-oxobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol;dihydrochloride

Standard CAS: 329218-11-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
329218-11-3
Multi CAS
No
Molecular Formula
C21H27CL2N3O3S
Molecular Weight
472.400000
Exact Mass
471.115018
InChI
InChI=1S/C21H25N3O3S.2ClH/c25-14-16-27-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)28(26)20-8-4-2-6-18(20)22-21;;/h1-8,25H,9-16H2;2*1H
InChIKey
MPRQQJUQOLNAFP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
12
Fraction Csp3
0.38
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
1
Molar refractivity
124.17
TPSA
65.37

LogP / Solubility

WLOGP
2.72
MLOGP
2.42
XLogP3
2.72
Consensus LogP
2.62
Log S (ESOL)
-4.45
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.39
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.58
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
Yes
Log Kp (skin permeation)
-3.67

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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