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CAS 945668-94-0 Quetiapine Dimer Impurity molecular structure lightbox
CAS RN: 945668-94-0

Quetiapine Dimer Impurity

Product Availability

Available package options are listed below.

1 package records0 with current stock
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251002 1mg / 2mg Out of stock 5-7 business days Inquiry
  • Product code: LINQ927056
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945668-94-0 / 6-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)benzo[b][1,4]benzothiazepine

Standard CAS: 945668-94-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
945668-94-0
Multi CAS
No
Molecular Formula
C30H24N4S2
Molecular Weight
504.700000
Exact Mass
504.144239
InChI
InChI=1S/C30H24N4S2/c1-5-13-25-21(9-1)29(31-23-11-3-7-15-27(23)35-25)33-17-19-34(20-18-33)30-22-10-2-6-14-26(22)36-28-16-8-4-12-24(28)32-30/h1-16H,17-20H2
InChIKey
MFQIBYYFBRAARW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
24
Fraction Csp3
0.13
Rotatable bonds
2
H-bond acceptors
6
Molar refractivity
149.55
TPSA
31.2

LogP / Solubility

WLOGP
7.09
MLOGP
6.28
XLogP3
5.9
Consensus LogP
6.42
Log S (ESOL)
-7.93
Class (ESOL)
Insoluble
Log S (Ali)
-8.82
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.83
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-0.76

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
6

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