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CAS 1352139-51-5 Agomelatine Impurity 1 molecular structure lightbox
CAS RN: 1352139-51-5

Agomelatine Impurity 1

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250801 500mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1352139-51-5
  • Purity/Analytical Methods: >99.0%
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1352139-51-5 / N-[2-(7-methoxy-3,4-dihydronaphthalen-1-yl)ethyl]acetamide

Standard CAS: 1352139-51-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1352139-51-5
Multi CAS
No
Molecular Formula
C15H19NO2
Molecular Weight
245.320000
Exact Mass
245.141579
SMILES
CC(=O)NCCC1=CCCC2=C1C=C(C=C2)OC
InChI
InChI=1S/C15H19NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h5-7,10H,3-4,8-9H2,1-2H3,(H,16,17)
InChIKey
VYQNQWIPOKLVHL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
72.59
TPSA
38.33

LogP / Solubility

WLOGP
2.55
MLOGP
2.25
XLogP3
2.1
Consensus LogP
2.3
Log S (ESOL)
-2.95
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.41
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.85
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.41

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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