Phenobarbital

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Phenobarbital

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Phenobarbital

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Phenobarbital

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Phénobarbital

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Phenobarbital

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SMILES:CCC1(C2=CC=CC=C2)C(O)=NC(=O)N=C1O

InChI:InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)

InChI key:DDBREPKUVSBGFI-UHFFFAOYSA-N

Synonymes: Cabronal,Barbipil, Phenobarbitalum, Lepinal, Lixophen,Promptonal,Phenobarbital (JP17/USP/INN),PHENOBARBITAL [JAN], Barbilehae (barbilettae), Ezibarbitur,Phenobarbitol,PHENOBARBITAL [MART.], Bartol,Primidone Impurity B,PHOB,Henotal,Phenyral,Tedral (Salt/Mix),Phenobarbituric acid,Sedabar, Hypnolone, Solfoton talpheno,Chardonna-2 (Salt/Mix), Phenylethylbarbiturate, Damoral, Antrocol,Mephobarbital M (nor),5-Phenyl-5-ethylbarbituric acid,50-06-6,phenobarbitone, Hypnogen, Aphenylbarbit, Nova-Pheno,Phenobarbitalum [INN], Sedizorin, Noptil, Phenobarbital (PB),Coronaletta,component of Valpin 50-PB (Salt/Mix), Component of Antrocol,NCGC00159493-02,Sedicat,Tox21_200510, Fenobarbitale [DCIT], Bialminal,SR-01000313151-1,Solfoton, Calmetten, Haplopan, Teolaxin,Blu-phen, Gustase-Plus,TEDRIGEN, Dormital, Sedonal, Somnolens, PUBERTAL PHENOBARBITAL STUDY,NSC128143, Component of Bronkotabs, Phenylethylbarbituric acid, Barbipenyl,Barbituric acid, 5-ethyl-5-phenyl-,Phen-Bar,Dormital,Seda-Tablinen, Barbenyl,DSSTox_CID_1122,Phenemal, Phenaemal, Dormiral,Adonal, Spasepilin,Lumesyn,PHENOBARBITAL [IARC], Hypno-Tablinetten, Theoloxin,HMS503E15,Phenobarbital-d5 (ethyl-d5),Ensodorm, Epilol,Nova-Pheno, Fenbital, Phenobarbyl, Hysteps, Phenyral, 5-ethyl-5-phenylpyrimidine-2,4,6(1H,3H,5H)-trione,NSC 128143, Hypnette, Barbiphen,Lepinal, Chardonna-2,PHENOBARBITAL [WHO-DD],Haplos, Pamine PB,5-(1,1,2,2,2-2H5)ethyl-5-phenyl-1,3-diazinane-2,4,6-trione, Elixir of phenobarbital, Agrypnal, Lumesyn,PHENOBARBITAL [MI], Cardenal,DTXCID701122, 5-Ethyl-5-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrione,Phenylethylmalonylurea,PHENOBARBITAL [EP IMPURITY],NSC9848,5-Ethyl-5-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrione,Bialminal,Neurobarb,Chinoin,Eskabarb,Phenaemal,PHENOBARBITAL [USP MONOGRAPH], Euneryl, 5-Ethyl-5-phenylbarbituric acid,Hysteps,component of Antrocol,Euneryl,Phenyletten,Phenobarbital,Phenobarbital solution, 1 mg/mL in methanol, ampule of 1 mL, certified reference material,phenobarbital,Somnosan, Phenobarbituric acid,Hypnette,Phenomet,IDI1_000987, Somnoletten, Phenemalum,Haplopan,Etilfen,Luramin, SK-Phenobarbital,component of Valpin 50-PB,NCGC00159493-03,Elixir of phenobarbital,Talpheno, Neurobarb, Amylofene, Fenobarbital [INN-Spanish],SCHEMBL16583,Dormina,Teolaxin,Thenobarbital, Polcominal, Levsin PB Drops and Tablets, Luminal (TN),Phenobarbyl, Phenobarbitonum, Promptonal,Austrominal,5-Ethyl-5-phenyl-pyrimidine-2,4,6-trione,Lumesettes, Lumesettes,THEOPHED,Epilol, Sombutol, Solu-Barb, Somnosan,Lefebar,TEDRAL SUSPENSION, Duneryl, Somonal,Stental,luminal,Fenbital,Parkotal, Phenobal,Phenylethylbarbitursaeure, Tridezibarbitur,Barbophen, Aephenal, Hypnoltol, Phenobarbital [USAN:INN:JAN],DivK1c_000987,Q407241,Fenemal,Fenobarbitale [DCIT],ZINC95588079,SR-01000313151,Barbiphenyl,Sedizorin, Leonal, Component of Tedral,AKOS000605404,Duneryl,HMS2272G06,Barbonal, Doscalun,Tridezibarbitur,YQE403BP4D,Phenobarb,Barbinol,Hennoletten,Barbilehae (barbilettae), Austrominal, Valprin 50-PB,5-ethyl-5-phenylpyrimidine-2,4,6(1H,3H,5H)-trione, Eskabarb,Amylofene,Zadoletten,Tedral,CHEMBL40,Noptil, Glysoletten, Epsylone,Triabarb,DB-051722, Lephebar,Barbivis,Luminal (TN), 5-Ethyl-5-phenyl-pyrimidine-2,4,6-trione,Hypno-Tablinetten,5-Ethyl-5-phenyl-2,4,6-(1H,3H,5H)pyrimidinetrione,SCHEMBL11114624,component of Primatene P,Phenobal,Starilettae, Liquital, Triphenatol, Fen osed,Hypnoltol, Barbita, Dormina, Phenylaethylbarbitursaeure,Phenobar, Triabarb,Fenylettae, Blu-phen,Episedal,KBio1_000987,Phenylethylbarbituric acid,Phenobarbitonum,Damoral, Theominal, Nunol,Phenobarbital [USP:INN:BAN:JAN],Barbenyl, Etilfen,NSC-9848,Bardorm,PHENOBARBITAL [INN],Donnatal (Salt/Mix), Phenobarbitalum [INN],Gardepanyl, Acido 5-fenil-5-etilbarbiturico,Lubergal,Phenobarbital (in methanol solution),Barbidonna (Salt/Mix),BIDD:PXR0061, Zadonal, Phenyl-ethyl-barbituric acid,phenobarbital (PB), Solfoton, Barbipil, Phen-Bar,SMR000058986, Phenemal,Somnoletten, Sevenal,Starifen,Methylphenobarbital, M(nor-),HSDB 3157, Versomnal,5-Ethyl-5-phenyl-2,6(1H,3H,5H)-pyrimidinetrione,Phenemalum, Phenoturic,Hypnolone, Phenylethyl barbituric acid,Barbituric acid, 5-ethyl-5-phenyl-,,Kinesed (Salt/Mix), Aphenyletten,Somnolens, Le phebar, Talpheno, Phenylral,DTXSID5021122,Hypnaletten,Lumen, Phenoluric, Pharmetten, Phenonyl, Lefebar,SK-Phenobarbital,Phenobarbitalum,PHENOBARBITAL [EP MONOGRAPH],Sevenal,CHEBI:8069,DB01174, Starifen, Luramin, Barbonal,Calminal,STL367898,Phenylethylbarbiturate, Lumen,2,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-phenyl-,Phenobarbitalum [INN-Latin],Triphenatol,Barbinal, Barbellon,Acido 5-fenil-5-etilbarbiturico [Italian],PHENOBARBITAL CIV [USP-RS],Sedophen,Pharmetten,5-ethyl-5-phenyl-hexahydropyrimidine-2,4,6-trione,Glysoletten,Doscalun, Luphenil,PHENOBARBITAL [WHO-IP],PHENOBARBITAL CIV,UQA,AB02704,Liquital,component of Primatene P (Salt/Mix), Helional,5-Ethyl-5-phenyl-1,3-diazinane-2,4,6-trione, Epanal,NCGC00258064-01,Ensobarb, Component of Valpin 50-PB,Aphenylbarbit,METHYLPHENOBARBITAL IMPURITY A [EP IMPURITY], Component of Primatene P, Sedicat,Phenyl-ethyl-barbituric acid, Stental Extentabs,Zadonal,Barbiphen,Sombutol,AI3-02726,Somonal,Theoloxin,Tox21_111713,Phenylaethylbarbitursaeure, Sedabar, Phenobarbital, Monosodium Salt, Teoloxin, Donphen, Lubrokal, Thenobarbital, Fenemal, Aephe nal, Coronaletta,2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-phenyl-,EINECS 200-007-0, Linasen,Calmetten,NINDS_000987, Acido 5-fenil-5-etilbarbiturico [Italian], Stental exte ntabs,DSSTox_GSID_21122, Sedlyn,Sedofen, Parkotal,Nirvonal, Hennoletten,Dezibarbitur, Barbellen,5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione,Teoloxin,GTPL2804,Polcominal, Arco-Lase Plus, Stental, Phenyletten,Agrypnal,PHENOBARBITALUM [HPUS], Phenobarbitone,Chardonna-2, Barbilehae,Versomnal,11097-06-6,Phenolurio, Phenylethylmalonylurea,Spasepilin, Calminal, Barbinal,Fenobarbitale,Bartol,component of Hecadrol,Fenobarbital,Fenobarbital [INN-Spanish],component of Tedral,CAS-50-06-6, Lubergal,Codibarbita,PHENOBARBITALUM [WHO-IP LATIN],AKOS015964976,Phenoluric,Aephenal,DSSTox_RID_75953, Molinal,Gardenal, Component of Hecadrol,Lumofridetten,PRIMIDONE IMPURITY B [EP IMPURITY], Episedal, PHOB,Solu-Barb, Seda-Tablinen,Phenobarbital 0.1 mg/ml in Methanol, Fenobarbital, Phenolurio,Phenoturic, Barbiphenyl, 5-Phenyl-5-ethylbarbituric acid, Phenobarb,Bronkotabs (Salt/Mix),NCGC00159493-04,BDBM50021437, Epidorm,Aphenyletten,Lephebar, Gardepanyl,Hypnogen, Phenylethylbarbitursaeure,Phenobarbital 1.0 mg/ml in Methanol,Fenosed,Quadrinal (Salt/Mix), Sedofen, Fenosed, Zadoletten,component of Bronkotabs,NSC-128143, Luminal,WLN: T6VMVMV FHJ F2 FR,PHENOBARBITAL [HSDB],UNII-YQE403BP4D,Sedonal, Barbophen, Phenobarbitol,Leonal,NSC-128143-, Cabronal,Linasen, Chinoin, Ensobarb, Barbivis, Codibarbita, Hypnaletten,Dormiral,component of Slowten,Phenobarbital solution, 1.0 mg/mL in methanol,5-Ethyl-5-phenylbarbituric acid,Phenylethyl barbituric acid,Luphenil,Lepinaletten, Lepinaletten,Donnazyme (Salt/Mix), Phenobarbitalum [INN-Latin], Lumofridetten,Fenemal recip,A827956, Dezibarbitur,C07434, Sedonal (sedative),Epanal,Cratecil,CCRIS 502, Fenobarbitale,Molinal, 5-Ethyl-5-phenyl-2,4,6-pyrimidinetrione,Lubrokal, Sedonettes, Nirvonal, Ensodorm,Epsylone, Bardorm, Henotal,Sedlyn, Cratecil,Barbita,Sedonettes,Antrocol (Salt/Mix),Luminal,Epidorm,Phenonyl, Component of Slowten, Haplos, Gardenal,Levsin PB Drops and Tablets,Sedonal (sedative),Phenobarbital, United States Pharmacopeia (USP) Reference Standard,D00506,MLS001240232,Epitope ID:116048,Cardenal,Lixophen,Nunol, Phenobarbital (JP15/USP/INN),Acido 5-fenil-5-etilbarbiturico,Phenobarbitone, Barbapil, Phazyme-PB, Seda-tabl inen, Starilettae,pheno,Stental Extentabs,Oprea1_384816, Fenylettae, Phenomet,Levsin PB Drops and Tablets (Salt/Mix), Sedophen

Similarités

Pouvoir identifier des molécules similaires à celle que nous étudions peut permettre d'inférer certaines de ses propriétés. Il existe plusieurs façons de mesurer la similitude entre les molécules, par leur structure, leurs effets, leurs interactions pharmacologiques, etc. Vous pouvez trouver ci-dessous des molécules similaires selon divers critères et des outils que nous avons développés. Pour comprendre les limitations de ces comparaisons, il est crucial de se référer toujours à la méthodologie utilisée pour mesurer ces similitudes.Veuillez noter : Ces informations sont fournies uniquement à des fins informatives et ne doivent pas être interprétées comme des conseils médicaux.

Pour mesurer la similarité structurelle, nous utilisons la méthode Mol2vecmol2vec, qui est un réseau neuronal qui traite les molécules et les transforme en points dans l'espace, de telle sorte que les molécules avec des sous-structures chimiquement apparentées soient transformées en points proches dans l'espace.

Propriétés moléculaires

En utilisant le modèle de KGPT Deep Learning, nous prédisons plusieurs propriétés de la molécule. Les prédictions sont regroupées par l'ensemble de données utilisé pour les obtenir. Avec chaque prédiction, nous fournissons un graphique montrant la distribution des valeurs prédites sur l'ensemble d'entraînement/test/validation. Cela donne une estimation de la fiabilité du modèle.

Description: A dataset focused on predicting the inhibitory effects of molecules on the enzyme beta-secretase 1 (BACE1). BACE1 inhibition is a potential target for Alzheimer's disease treatment.
Class
TrainValTest
2.88-3.70-1.36
Description: A dataset providing insights on the ability of molecules to penetrate the blood-brain barrier. Crucial for understanding the potential of molecules as central nervous system drugs.
p_np
TrainValTest
-2.24-3.290.40
Description: This dataset deals with the FDA approval status and clinical trial toxicity of molecules. Important for understanding the safety and regulatory status of compounds.
CT_TOX
TrainValTest
-0.49-0.78-0.91
FDA_APPROVED
TrainValTest
0.53-1.27-0.50
Description: A dataset that predicts the solubility of molecules in water. Solubility is an essential property influencing bioavailability and the potential formulation of a drug.
logSolubilitylog(mol/L)
0.33
TrainValTest
Description: This dataset is centered on predicting the free energy when a molecule is dissolved in water. The energy changes can affect molecular interactions in biological systems.
freesolvkcal/mol
-2.57
TrainValTest
Description: A dataset predicting the lipophilicity of molecules. Lipophilicity is a crucial factor affecting the distribution, metabolism, and excretion of drugs in the body.
lipoAlogP
-1.59
TrainValTest
Description: This dataset gives insights into the metabolic stability of molecules. High metabolic stability often results in a longer half-life, influencing drug dosage and frequency.
low
TrainValTest
-0.17-3.50-2.88
high
TrainValTest
0.72-3.55-0.49
27 entries
12 entries
617 entries

Perspectives avancées

Nous fournissons des analyses plus avancées sur les interactions d'une molécule avec le métabolisme humain, les sites de liaison, etc.

Interaction de cette molécule avec le métabolisme

Nous utilisons un modèle d'apprentissage en profondeur pour prédire les interactions de cette molécule avec le métabolisme. Consultez la source pour comprendre la méthodologie.

Réactions qui métabolisent cette molécule
O-Hydroxylation of monosubstituted benzene BTMR1034
Reagents

Metabolite: InChI=1S/C12H12...

Hydroxylation of benzene on carbon para to electron donating group BTMR1047
Hydroxylation of penultimate aliphatic secondary carbon BTMR1074
Hydroxylation of terminal methyl BTMR1061
Terminal desaturation BTMR1190
Reagents

Metabolite: InChI=1S/C12H10...

Réactions qui produisent du métabolisme à partir de cette molécule
N-Dealkylation of dicarboximide BTMR1147