Hydromorphone

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hydromorphone

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Hydromorphone

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Hydromorphone

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Hydromorphone

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Hydromorphone

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Hydromorphone

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Hydromorphone

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SMILES:CN1CCC23C4=C5C=CC(O)=C4OC2C(=O)CCC3C1C5

InChI:InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,16,19H,3,5-8H2,1H3

InChI key:WVLOADHCBXTIJK-UHFFFAOYSA-N

Synonymes: DB00327,Hydromorphone 0.1 mg/ml in Methanol,BDBM50241341,Hydromorphone-D6,Idromorfone [DCIT],Hidromorfona [INN-Spanish], Dilaudid (TN), Idromorfone [DCIT],dilaudid,HYDROMORPHONE [HSDB],NSC 19046,Hydromorphone Form II,Hydromorphonum [INN-Latin], (5alpha)-3-hydroxy-17-methyl-4,5-epoxymorphinan-6-one,SCHEMBL2255,466-99-9, Hidromorfona, 4,5-Epoxy-3-hydroxy-17-methylmorphinan-6-one, 466-99-9, Morphinan-6-one, 4,5alpha-epoxy-3-hydroxy-17-methyl-(8CI),(4R,4aR,7aR,12bS)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one,Hydromorfona,CHEBI:5790, Dilaudid-hp,GTPL7082,Dilaudid,4,5.alpha.-Epoxy-3-hydroxy-17-methylmorphinan-6-one,Morphinan-6-one, 4,5-epoxy-3-hydroxy-17-methyl-, (5.alpha.)-, Morphinone, dihydro-, Novolaudon, Hydromorfona, Dilaudid,Dihydromorphinone, Laudacon,6-Deoxy-7,8-dihydro-6-oxomorphine,Laudicon,Hydromorphone,Dihydromorfinon,Laudacon, DiMo, Palladone,Dilaudid Oros,UNII-Q812464R06,WLN: T B6566 B6/CO 4ABBC R BX FV HO PN GHT&&TTJ JQ P1,diluadid, Laudicon,D08047,Hydromorphone solution, 1 mg/mL in methanol, ampule of 1 mL, certified reference material,Morphinan-6-one,5-epoxy-3-hydroxy-17-methyl-, (5.alpha.)-,(4R,4aR,7aR,12bS)-9-Hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one],Q303646,Hydromorphone 1.0 mg/ml in Methanol,DiMo, Hydromorphonum [INN-Latin],NSC-19046,Hydromorphon,HSDB 3341,(1S,5R,13R,17R)-10-hydroxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0?,??.0?,??.0?,??]octadeca-7,9,11(18)-trien-14-one,(-)-Hydromorphone,Hydromorphone (INN),HYDROMORPHONE [MI], Dimorphone,Palladone, Hydromorfona [Spanish],Hydromorphone form I,(-)-(5R)-4,5-Epoxy-3-hydroxy-9alpha-methylmorphinan-6-one, (-)-(5R)-4,5-Epoxy-3-hydroxy-9alpha-methylmorphinan-6-one,Dihydromorfinon [Czech],4,5-Epoxy-3-hydroxy-17-methylmorphinan-6-one,4,5alpha-Epoxy-3-hydroxy-17-methyl-6-morphinanone,Dimorphone, Dihydromorfinon [Czech],HYDROMORPHONE [WHO-DD],Morphinan-6-one, 4,5alpha-epoxy-3-hydroxy-17-methyl-, Palladone SR (TN), Dihydromorfinon,hydromorphone, Hydromorphonum, DiMo,4,5alpha-Epoxy-3-hydroxy-17-methylmorphinan-6-one,EINECS 207-383-5,Morphinone, dihydro-,4,5-Epoxy-3-hydroxy-17-trideuteromethyl-15,15,16-trideuteromorphinan-6-one,Jurnista, Hydromorphone prodrug, Dilaudid Oros,HYDROMORPHONE [VANDF],Q812464R06,7,8-Dihydromorphinone,DTXSID8023133,ZINC402954,DEA No. 9150,Dilaudid-hp, Hydromorphone [INN:BAN],Morphinan-6-one, 4,5-epoxy-3-hydroxy-17-methyl-, (5alpha)-,(1S,5R,13R,17R)-10-hydroxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-trien-14-one,Hidromorfona,IDS-NH-004,Hydromorfona [Spanish],NSC19046,Morphinan-6-one, 4,5-alpha-epoxy-3-hydroxy-17-methyl-,Morphinan-6-one,5.alpha.-epoxy-3-hydroxy-17-methyl-,3-hydroxy-17-methyl-4,5alpha-epoxymorphinan-6-one, Hidromorfona [INN-Spanish], Idromorfone,(4R,4aR,7aR,12bS)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one, Dihydromorphinone,Hydromorphone [INN:BAN],N02AA03,Novolaudon, 6-Deoxy-7,8-dihydro-6-oxomorphine, Hydromorphon,HYDROCODONE HYDROGEN TARTRATE 2.5-HYDRATE IMPURITY K [EP IMPURITY], (-)-Hydromorphone, 4,5alpha-Epoxy-3-hydroxy-17-methyl-6-morphinanone,CHEMBL398707,Idromorfone, 7,8-Dihydromorphinone, Palladone (TN),(5alpha)-3-hydroxy-17-methyl-4,5-epoxymorphinan-6-one, 3-hydroxy-17-methyl-4,5alpha-epoxymorphinan-6-one, Hydromorphone (INN),HYDROMORPHONE [INN],C07042, Hydromorphone HCL,Hydromorphonum

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)
-0.50
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
-1.69
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
-1.16
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.

Affinités

Affinités de liaison avec une liste de 61 sites de liaison prédéfinis. Ces affinités sont utilisées pour calculer les similarités d'interactions.

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
Aromatic OH-glucuronidation BTMR0166
Enzymes: 2.4.1.17
Reagents

Metabolite: InChI=1S/C23H27...

Sulfonation of phenolic compound BTMR1376
Enzymes: 2.8.2.1
Reagents

Metabolite: InChI=1S/C17H19...

Methylation of phenolic compound BTMR1377
Enzymes: 2.1.1.25
Hydroxylation of alicyclic secondary carbon BTMR1068
Reagents

Metabolite: InChI=1S/C17H19...

N-Oxidation of alicyclic tertiary amine BTMR1099
Reagents

Metabolite: InChI=1S/C17H19...

N-Dealkylation of alicyclic tertiary amine BTMR1144
Reagents

Metabolite: InChI=1S/C16H17...

Hydroxylation of heteroalicyclic secondary carbon BTMR1070
Reagents

Metabolite: InChI=1S/C17H19...

Hydroxylation of heteroalicyclic secondary carbon BTMR1071
Enzymes: CYP1A2
Reagents

Metabolite: InChI=1S/C17H19...

Hydroxylation of heteroalicyclic secondary carbon BTMR1071
Enzymes: CYP1A2
Reagents

Metabolite: InChI=1S/C17H19...

alpha-Hydroxylation of carbonyl group BTMR1054
Reagents

Metabolite: InChI=1S/C17H19...

Hydroxylation of alicyclic tertiary carbon BTMR1243
Enzymes: CYP1A2
Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N BTMR1081
Reagents

Metabolite: InChI=1S/C17H19...

Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N BTMR1081
Reagents

Metabolite: InChI=1S/C17H19...

Reduction of ketone to alcohol BTMR1171
Enzymes: CYP2C9
Réactions qui produisent du métabolisme à partir de cette molécule
Dehydrogenation of secondary alcohol BTMR0030
Enzymes: 1.1.1.1
Oxidation of secondary alcohol to ketone BTMR0079
Products

Metabolite: InChI=1S/C17H21...

O-Dealkylation BTMR0052