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CAS 1176316-99-6 AgoMelatine (hydrochloride) molecular structure lightbox
CAS RN: 1176316-99-6

AgoMelatine (hydrochloride)

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Batchno.20251002 5mg / 10mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1176316-99-6
  • Purity/Analytical Methods: >99.0%
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1176316-99-6 / N-[2-(7-methoxynaphthalen-1-yl)ethyl]acetamide;hydrochloride

Agomelatine hydrochloride | Agomelatine (hydrochloride) | N-[2-(7-methoxynaphthalen-1-yl)ethyl]acetamide;hydrochloride

Standard CAS: 1176316-99-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1176316-99-6
Multi CAS
Yes
Molecular Formula
C15H18ClNO2
Molecular Weight
279.760000
Exact Mass
279.102607
SMILES
CC(=O)NCCC1=CC=CC2=C1C=C(C=C2)OC.Cl
InChI
InChI=1S/C15H17NO2.ClH/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13;/h3-7,10H,8-9H2,1-2H3,(H,16,17);1H
InChIKey
ZJVMEXOLMFNQPX-UHFFFAOYSA-N
Synonyms
Agomelatine hydrochloride Agomelatine (hydrochloride) N-[2-(7-methoxynaphthalen-1-yl)ethyl]acetamide;hydrochloride Agomelatine HCl N-(2-(7-Methoxynaphthalen-1-yl)ethyl)acetamide hydrochloride

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
10
Fraction Csp3
0.27
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
80.14
TPSA
38.33

LogP / Solubility

WLOGP
2.95
MLOGP
2.6
XLogP3
2.95
Consensus LogP
2.83
Log S (ESOL)
-3.56
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.98
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.41
Class (SILICOS-IT)
Slightly 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)
-2.33

Drug-likeness / Medicinal Chemistry

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

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