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CAS 191546-97-1 10-Oxo Mirtazapine (Mirtazapine Impurity F) molecular structure lightbox
CAS RN: 191546-97-1

10-Oxo Mirtazapine (Mirtazapine Impurity F)

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251130 50mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS191546-97-1
  • Purity/Analytical Methods: >99.0%
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191546-97-1 / 5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-14-one

Standard CAS: 191546-97-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
191546-97-1
Multi CAS
No
Molecular Formula
C17H17N3O
Molecular Weight
279.340000
Exact Mass
279.137162
SMILES
CN1CCN2C(C1)C3=CC=CC=C3C(=O)C4=C2N=CC=C4
InChI
InChI=1S/C17H17N3O/c1-19-9-10-20-15(11-19)12-5-2-3-6-13(12)16(21)14-7-4-8-18-17(14)20/h2-8,15H,9-11H2,1H3
InChIKey
RZDFSDWHGNDESU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.29
H-bond acceptors
4
Molar refractivity
81.7
TPSA
36.44

LogP / Solubility

WLOGP
2.12
MLOGP
1.87
XLogP3
2.2
Consensus LogP
2.06
Log S (ESOL)
-3.33
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.38
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.23
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.92

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5

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