Hydrocortisone

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Hydrocortisone

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Hydrocortisone

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Hydrocortisone

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SMILES:CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO

InChI:InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3

InChI key:JYGXADMDTFJGBT-UHFFFAOYSA-N

Synonymes: Prevex HC, Sigmacort, Rectoid, Component of Neo-Cort-Dome, Cortril, Lacticare-HC, Hydrocortone, Hydrocorticosterone, Proctozone HC, Basan-Corti, Neosporin-H Ear, Anflam, DuoCort, Efcortelin, Eldercort, Vytone, Colocort, Nutracort, Domolene-HC, Timocort, Derm-Aid, Incortin-hydrogen, Foille Insetti, Hydracort,Acticort, Epiderm H, Cremesone, Hydrocortisonum [INN-Latin], Cutisol, Protocort, Hydrocortisone [INN:BAN:JAN], 17alpha-Hydroxycorticosterone, Scalpicin Capilar, Alacort, Dioderm, Eldecort, Genacort (lotion), Dermaspray, Hydrocortisone alcohol, Permicort, Delacort, Dermacort, Pediotic Suspension,Cortisol, Milliderm, Scalp-Cort, Proctocort, 11beta-Hydroxycortisone, Aquanil HC, Cortef, Fiocortril, Cortonema, Aeroseb HC, Hydro-Adreson, Hytisone, Cortesal, Cortisporin Otico, Esiderm H, Cyclodextrin-encapsulated hydrocortisone, Medicort, Hi-cor, Glycort, Chronocort, Cortisporin, Nystaform-HC, Cetacort, Epicortisol, Heb-Cort, Stiefcorcil, Lactisona, Cortispray, Mildison, Ala-Cort, CaldeCORT Spray, Hydrasson, Heb Cort, Gyno-Cortisone, 17-Hydroxycorticosterone, Otocort, Aeroseb-HC, Anusol HC (TN), Cremicort-H, Cortoxide, [3H]cortisol, Cortef (TN), Cortanal, Aquacort, Penecort, Cort-Dome, Sanatison, Corticreme, Rectasol-HC, Colocort (TN), Incortin-H, Amberin, Tarcortin, Cortiment, Cleiton, Cortolotion, Cortisol, VoSol HC, Traumaide, Idrocortisone [DCIT], Hydro-RX, Alphaderm, Hydrocortisone free alcohol, Polcort H, Cortisolonum, HC #4, Kyypakkaus, HYDROCORTISONE IN ABSORBASE, Hytone, Neo-Cortef, Remederm HC, Epicort, Texacort lotion 25, Hydrocortisone (JP15/USP/INN), Dermocortal, Hidalone, Anucort-HC, Transderma H, Hycortole, Hycortol, Ficortril, Optef, Cortisol, Hydrocortisone, Hidro-Colisona, HC #1, Reichstein's substance M, Lacticare HC, Flexicort, Hidrocortisona [INN-Spanish], Hydrocortisone-Water Soluble, Nogenic HC, Cobadex, Hydroskin, Texacort, Evacort, 11beta-Hydrocortisone, Systral Hydrocort, Anti-inflammatory hormone, HC (HYDROCORTISONE), Efcortelan, Hydro-Colisona, 11beta,17,21-Trihydroxyprogesterone, Hydrocortisone solution, Hycort, Hydrocortisone base, H-Cort, Dermil, Otosone-F, Cortisol alcohol, 11-beta-Hydroxycortisone, Lubricort, Balneol-hc, Schericur, AnusolHC, Efcorbin, Algicirtis, Cortifair, Zenoxone, Scheroson F, Component of Otalgine, Ala-Scalp, Kendall's compound F, Meusicort, Beta-hc, Hytone lotion, Barseb HC, Uniderm, Idrocortisone, Drotic, Ef corlin, Dermolate, Acticort (TN), Genacort, COR-OTICIN, ACETIC ACID W/ HYDROCORTISONE, Dome-cort, Hytone (TN),(8S,9S,10R,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,- 11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one,Hydrocortisone, Hydrocortisyl, ORLEX HC, Synacort, Prepcort, Component of Lubricort, Anucort, Hydrocortal, Corhydron, Signef, Preparation H Hydrocortisone Cream, Komed HC, HYDROCORTISONE AND ACETIC ACID, ACETASOL HC, Hydroxycortisone, Stie-cort, H 4001, Clear aid, Maintasone, Cortifan, Dihydrocostisone, 11-beta-Hydrocortisone, Cortenema

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)
-0.31
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
-2.44
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
-0.46
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
Dehydrogenation of secondary alcohol BTMR0030
Enzymes: 1.1.1.1
Reagents
Dehydrogenation of 11-beta-hydroxysteroid BTMR0364
Enzymes: 1.1.1.146
Reagents

Metabolite: InChI=1S/C21H29...

Reduction of carbonyl BTMR0368
Enzymes: 1.1.1.184
Reagents

Metabolite: InChI=1S/C21H32...

17-OH-Glucuronidation of sterol BTMR0163
Enzymes: 2.4.1.17
Reagents

Metabolite: InChI=1S/C27H38...

16-Hydroxylation of sterol BTMR0407
Reagents

Metabolite: InChI=1S/C21H30...

2-Hydroxylation of sterol BTMR0398
Reagents

Metabolite: InChI=1S/C21H30...

4-Hydroxylation of sterol BTMR0400
Enzymes: CYP1A2 CYP3A4
Reagents

Metabolite: InChI=1S/C21H30...

Oxidation of primary alcohol to aldehyde BTMR0105
Enzymes: CYP1A2 CYP2E1 CYP3A4
Reagents

Metabolite: InChI=1S/C21H28...

6-Hydroxylation of sterol BTMR0402
Reagents

Metabolite: InChI=1S/C21H30...

Hydroxylation of methyl carbon adjacent to aliphatic ring BTMR0054
Reagents

Metabolite: InChI=1S/C21H30...

Hydroxylation of methyl carbon adjacent to aliphatic ring BTMR0054
Reagents

Metabolite: InChI=1S/C21H30...

Reduction of ketone to alcohol BTMR1171
Enzymes: CYP2C9
Reagents

Metabolite: InChI=1S/C21H32...

Reduction of ketone to alcohol BTMR1171
Enzymes: CYP2C9
Reagents

Metabolite: InChI=1S/C21H32...

Reduction of alpha,beta-unsaturated carbon-carbon double bond adjacent to electron withdrawing group BTMR1209
Enzymes: 1.6.99.1
Reagents

Metabolite: InChI=1S/C21H32...

Dehydrogenation from CyProduct BTMR1338
Enzymes: 3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase type 1
Reagents

Metabolite: InChI=1S/C21H32...

Dehydrogenation from CyProduct BTMR1338
Enzymes: Corticosteroid 11-beta-dehydrogenase isozyme 1
Reagents

Metabolite: InChI=1S/C21H28...

Dehydrogenation from CyProduct BTMR1338
Enzymes: 3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase type 1
Reagents

Metabolite: InChI=1S/C21H32...

Dehydrogenation from CyProduct BTMR1338
Enzymes: Corticosteroid 11-beta-dehydrogenase isozyme 1
Reagents

Metabolite: InChI=1S/C21H28...

Réactions qui produisent du métabolisme à partir de cette molécule
Oxygenation 1107
Enzymes: Cytochrome P450 11B1, mitochondrial
Products
Hydroxylation from CyProduct BTMR1328
Enzymes: Steroid 21-hydroxylase
Products

Metabolite: InChI=1S/C21H30...

Oxygenation 1107
Enzymes: Cytochrome P450 11B1, mitochondrial
Products

Metabolite: InChI=1S/C21H30...

Reduction of alpha,beta-unsaturated carbon-carbon double bond adjacent to electron withdrawing group BTMR1209
Enzymes: 1.6.99.1
Hydroxylation from CyProduct BTMR1328
Enzymes: Steroid 21-hydroxylase
Products

Metabolite: InChI=1S/C21H30...

Oxygenation 1107
Enzymes: Cytochrome P450 11B1, mitochondrial
Products

Metabolite: InChI=1S/C21H30...