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CAS 24219-97-4 MIANSERIN molecular structure lightbox
CAS RN: 24219-97-4

MIANSERIN

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Batchno.20251005 100mg / 200mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS24219-97-4
  • Purity/Analytical Methods: >99.0%
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24219-97-4 / 5-methyl-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene

Standard CAS: 24219-97-4 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
24219-97-4
Multi CAS
No
Molecular Formula
C18H20N2
Molecular Weight
264.400000
Exact Mass
264.162649
SMILES
CN1CCN2C(C1)C3=CC=CC=C3CC4=CC=CC=C42
InChI
InChI=1S/C18H20N2/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19/h2-9,18H,10-13H2,1H3
InChIKey
UEQUQVLFIPOEMF-UHFFFAOYSA-N

Physical Properties

Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.33
H-bond acceptors
2
Molar refractivity
83.27
TPSA
6.48

LogP / Solubility

WLOGP
3.08
MLOGP
2.72
XLogP3
3.4
Consensus LogP
3.07
Log S (ESOL)
-3.87
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.95
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.94
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)
-2.14

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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