Agomelatine

Molecular Mass: 243.3 g/mol

Formula: C₁₅H₁₇NO₂

Smiles: COc1ccc2cccc(CCNC(C)=O)c2c1

Synonymes:

Agomelatine, 138112-76-2, Thymanax, Valdoxan, S20098, S-20098, AGO-178, S 20098, Agomelatina, N-(2-(7-methoxy-1-naphthyl)ethyl)acetamide, AGO178, DTXSID3057642, 137R1N49AD, N-[2-(7-methoxy-1-naphthyl)ethyl]acetamide, DTXCID4031431, agomelatinum, RefChem:110192, N06AX22, N-(2-(7-Methoxynaphthalen-1-yl)ethyl)acetamide, N-[2-(7-methoxynaphthalen-1-yl)ethyl]acetamide, Agomelatine [INN], Acetamide, N-[2-(7-methoxy-1-naphthalenyl)ethyl]-, MFCD00916659, N-(2-(7-Methoxynaphth-1-yl)ethyl)acetamide, N-(2-(7-Methoxy-1-naphthalenyl)ethyl)acetamide, N-[2-(7-Methoxy-1-naphthalenyl)ethyl]acetamide, CHEMBL10878, Agomelatine (INN), NCGC00253646-01, Melitor, N-[2-(7-Methoxynaphth-1-Yl)Ethyl]Acetamide, AGO 178, Acetamide, N-(2-(7-methoxy-1-naphthalenyl)ethyl)-, N-[2-(7-Methoxy-naphthalen-1-yl)-ethyl]-acetamide, Valdoxan (TN), SR-01000944938, Agomelatine [INN:BAN], AGO178C, UNII-137R1N49AD, AWY, Agomelatine (Standard), AGOMELATINE [MI], AGOMELATINE [MART.], AGOMELATINE [WHO-DD], GTPL198, MLS006011913, SCHEMBL114476, AGOMELATINE [EMA EPAR], orb1308595, orb3141321, Agomelatine - Bio-X trade mark, SCHEMBL27844916, SCHEMBL29930659, Agomelatine, >=98% (HPLC), CHEBI:134990, GLXC-03028, HMS3604N09, HMS3648G18, HMS3654B07, HMS3753C13, HMS3884A07, HMS5079G21, ETB38944, MSK10883, Tox21_113772, BBL029084, BDBM50035179, EBC-11261, HY-17038R, PDSP1_001305, PDSP1_001784, PDSP2_001289, PDSP2_001767, s1243, STL237728, AKOS005145681, AC-3395, CCG-221950, CS-0740, DB06594, FA17244, KS-1247, SB19508, NCGC00253646-10, BA167079, HY-17038, SMR002530056, SY053050, A2606, CAS-138112-76-2, NS00007664, SW219177-1, D02578, AB01274769-01, AB01274769_02, EN300-7405421, F211829, L000528, N-[2-(7-Methoxy-1-naphthalenyl)ethyl]-acetamide, Q395229, SR-01000944938-1, SR-01000944938-3, BRD-K84698278-001-03-4, F0001-2383, N-[2-(7-Methoxy-naphthalen-1-yl)-ethyl]-acetamide(Agomelatine)

Bioactivity: -

Solubility in Different Solvents

Solvent	Temperature [K]	Crystal form	Solubility [mg/mL]	Reference
1-Butanol	278.15	-	26.84	[162]
1-Butanol	283.15	-	40.02	[162]
1-Butanol	288.15	-	58.39	[162]
1-Butanol	293.15	-	76.27	[162]
1-Butanol	298.15	-	110.0	[162]
1-Butanol	303.15	-	140.0	[162]
1-Butanol	308.15	-	170.0	[162]
1-Butanol	313.15	-	227.4	[162]
1-Butanol	318.15	-	310.9	[162]
1-Propanol	278.15	-	30.17	[162]
1-Propanol	283.15	-	53.4	[162]
1-Propanol	288.15	-	67.06	[162]
1-Propanol	293.15	-	87.18	[162]
1-Propanol	298.15	-	135.6	[162]
1-Propanol	303.15	-	163.8	[162]
1-Propanol	308.15	-	239.0	[162]
1-Propanol	313.15	-	312.2	[162]
1-Propanol	318.15	-	412.1	[162]
Amyl Acetate	278.15	-	3.03	[162]
Amyl Acetate	283.15	-	4.676	[162]
Amyl Acetate	288.15	-	7.166	[162]
Amyl Acetate	293.15	-	9.915	[162]
Amyl Acetate	298.15	-	14.53	[162]
Amyl Acetate	303.15	-	25.66	[162]
Amyl Acetate	308.15	-	34.5	[162]
Amyl Acetate	313.15	-	48.41	[162]
Amyl Acetate	318.15	-	65.64	[162]
Butyl acetate	278.15	-	6.072	[162]
Butyl acetate	283.15	-	8.878	[162]
Butyl acetate	288.15	-	12.34	[162]
Butyl acetate	293.15	-	17.59	[162]
Butyl acetate	298.15	-	24.91	[162]
Butyl acetate	303.15	-	38.55	[162]
Butyl acetate	308.15	-	48.61	[162]
Butyl acetate	313.15	-	71.3	[162]
Butyl acetate	318.15	-	95.9	[162]
Ethanol	278.15	-	46.71	[162]
Ethanol	283.15	-	72.41	[162]
Ethanol	288.15	-	100.8	[162]
Ethanol	293.15	-	137.4	[162]
Ethanol	298.15	-	184.1	[162]
Ethanol	303.15	-	236.3	[162]
Ethanol	308.15	-	365.8	[162]
Ethanol	313.15	-	498.9	[162]
Ethanol	318.15	-	682.0	[162]
Ethyl acetate	278.15	-	16.9	[162]
Ethyl acetate	283.15	-	23.77	[162]
Ethyl acetate	288.15	-	33.23	[162]
Ethyl acetate	293.15	-	44.29	[162]
Ethyl acetate	298.15	-	66.71	[162]
Ethyl acetate	303.15	-	86.87	[162]
Ethyl acetate	308.15	-	115.9	[162]
Ethyl acetate	313.15	-	153.8	[162]
Ethyl acetate	318.15	-	195.8	[162]
Isopropanol	278.15	-	16.22	[162]
Isopropanol	283.15	-	34.78	[162]
Isopropanol	288.15	-	60.61	[162]
Isopropanol	293.15	-	83.56	[162]
Isopropanol	298.15	-	105.0	[162]
Isopropanol	303.15	-	128.0	[162]
Isopropanol	308.15	-	175.0	[162]
Isopropanol	313.15	-	229.1	[162]
Isopropanol	318.15	-	303.2	[162]
Methanol	278.15	-	119.7	[162]
Methanol	283.15	-	164.8	[162]
Methanol	288.15	-	217.2	[162]
Methanol	293.15	-	277.8	[162]
Methanol	298.15	-	370.3	[162]
Methanol	303.15	-	482.6	[162]
Methanol	308.15	-	662.8	[162]
Methanol	313.15	-	1010.0	[162]
Methanol	318.15	-	1280.0	[162]
Propyl acetate	278.15	-	8.791	[162]
Propyl acetate	283.15	-	13.48	[162]
Propyl acetate	288.15	-	19.04	[162]
Propyl acetate	293.15	-	27.22	[162]
Propyl acetate	298.15	-	38.5	[162]
Propyl acetate	303.15	-	54.67	[162]
Propyl acetate	308.15	-	78.43	[162]
Propyl acetate	313.15	-	100.8	[162]
Propyl acetate	318.15	-	139.9	[162]
Water	278.15	-	0.243	[162]
Water	283.15	-	0.392	[162]
Water	288.15	-	0.6194	[162]
Water	293.15	-	0.9235	[162]
Water	298.15	-	1.603	[162]
Water	303.15	-	2.165	[162]
Water	308.15	-	3.33	[162]
Water	313.15	-	5.09	[162]
Water	318.15	-	7.373	[162]

Molecule 3D descriptors

Descriptor	Value
PMI1	873.1718
PMI2	2123.1815
PMI3	2668.3854
NPR1	0.3272
NPR2	0.7957
RadiusOfGyration	3.4119
InertialShapeFactor	0.0009
Eccentricity	0.9449
Asphericity	0.3168
SpherocityIndex	0.2711
PBF	0.8926