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CAS 1076199-40-0 Quetiapine N-Oxide molecular structure lightbox
CAS RN: 1076199-40-0

Quetiapine N-Oxide

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260419 5mg / 25mg Out of stock 8-10 business days Inquiry
  • Product code: LINQ927065
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1076199-40-0 / 2-[2-(4-benzo[b][1,4]benzothiazepin-6-yl-1-oxidopiperazin-1-ium-1-yl)ethoxy]ethanol

Quetiapine N-Oxide | WQR2X5D273 | UNII-WQR2X5D273

Standard CAS: 1076199-40-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1076199-40-0
Multi CAS
No
Molecular Formula
C21H25N3O3S
Molecular Weight
399.500000
Exact Mass
399.161663
SMILES
C1C[N+](CCN1C2=NC3=CC=CC=C3SC4=CC=CC=C42)(CCOCCO)[O-]
InChI
InChI=1S/C21H25N3O3S/c25-14-16-27-15-13-24(26)11-9-23(10-12-24)21-17-5-1-3-7-19(17)28-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2
InChIKey
VVBXDYFGQNNTDS-UHFFFAOYSA-N
Synonyms
Quetiapine N-Oxide WQR2X5D273 UNII-WQR2X5D273 Quetiapine fumarate impurity H [EP] 2-(2-(4-Dibenzo(b,f)(1,4)thiazepin-11-yl-1-oxido-1-piperazinyl)ethoxy)ethanol

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.38
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
1
Molar refractivity
110.91
TPSA
68.12

LogP / Solubility

WLOGP
2.87
MLOGP
2.55
XLogP3
1.6
Consensus LogP
2.34
Log S (ESOL)
-4.11
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.91
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.24
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)
-3.12

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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