LSA

tripsit

lsa

Verificar en tripsit

psychonaut

LSA

Verificar en psychonaut

pubchem

Saccharin

Verificar en pubchem

druglab

LSA

Verificar en druglab

drugmap

Saccharin

Verificar en drugmap

SMILES:O=S1(=O)N=C(O)C2=CC=CC=C21

InChI:InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)

InChI key:CVHZOJJKTDOEJC-UHFFFAOYSA-N

Sinónimos: NSC-5349,1,1-Dioxide-1,2-benzisothiazol-3(2H)-one, Kandiset,DTXCID401251,WLN: T56 BSWMVJ,CCG-39011,Benzoylsulfonic Imide,Spectrum3_001475,Oxasulfuron metabolite,Saccharol,o-Benzoic sulfimide;o-Sulfobenzimide,NCIOpen2_005180,Saccharin, puriss., 98%, 1,2-Benzisothiazol-3(2H)-one, 1,1-dioxide,Madhurin,Sodium saccharine,RCRA waste no. U202,KBio2_005829,Glucid,Tox21_201880, Sucrette,Benzoic acid sulfimide,Kandiset,2,3-dihydro-1??,2-benzothiazole-1,1,3-trione,1, 2-Dihydro-2-ketobenzisosulfonazole,DTXSID5021251,1, 2-Benzisothiazol-3(2H)-one, 1,1-dioxide,Saxin,2,3-dihydro-3-oxo-1,2-benzisothiazol-1,1-dioxide,2,3-Dihydro-3-oxobenzisosulphonazole,AB00052233-04, Sacarina,SACCHARIN [VANDF],Benzisosulfonazole, 2,3-dihydro-3-oxo-,o-sulphobenzoic imide,Crystallose,3-Benzisothiazolinone 1, 1-dioxide,NINDS_000164,Benzo-sulphinide, o-Sulfobenzoic acid im,Sodium saccharide, o-Benzosulfimide,BBL015343,DSSTox_GSID_21251,Sulfobenzimide, O-,NSC4867,DSSTox_RID_76039,Hermesetas,2,3-dihydro-1lambda6,2-benzothiazole-1,1,3-trione, Saccharol,Sacarina,NCGC00094918-04,Saccharin [NF],CS-0013120,EC 201-321-0,Sodium saccharin,Saccharimide,Sucrette,HMS1921N03, o-Benzoyl sulfimide,E-954(I), Saccharinol, Saccharin insoluble,1,1-Dioxo-1,2-dihydro-benzo[d]isothiazol-3-one,1,1-Diox-1,2-benzisothiazol-3-one, 81-07-2,SACCHARIN [HSDB],Kristallose,AKOS000120481,2-Sulfobenzoic acid imide,Saccharin, >=99%,NCGC00094918-03,SR-01000389315, Benzoylsulfonic Imide, Benzoic sulphimide,3-Benzisothiazolinone 1,1-dioxide,Soluble saccharin,o-Sulfobenzoic acid imide,HY-Y0272,Benzo-2-sulphimide,Sucre edulcor,DivK1c_000164,IDI1_000164,Saccharin-13C6,Mettler-Toledo Calibration substance ME 51143091, Saccharin,NCGC00094918-07,NSC5349,HMS2092J09, Sykose, Hermesetas,INS-954(I),Benzoic sulfimide,Benzo-2-sulfiide,NCGC00094918-05,UNII-FST467XS7D,B0004,2,3-dihydro-1$l^{6},2-benzothiazole-1,1,3-trione,BRD-K46493214-001-03-4,ulfonylurea TP3,NCGC00094918-06, Garantose,hbwr,SPBio_001564,CHEBI:32111,KBioSS_000693, Saxin,3-Hydroxybenzisothiazole S,S-dioxide,saccharin,KBio2_003261,Benzosulfinide,GTPL5432,NSC757878,DB12418,AI3-38107,AKOS017272711, o-Benzoic sulfimide,2-Sulfobenzoic imide,SACCHARINUM [HPUS],1,1-Dioxido-3-oxo-2,3-dihydrobenzo[d]isothiazole,Tolunene-2-sulfonamide,CHEMBL310671,Cristallose,o-Benzoyl sulphimide,Saccharin soluble,03AC8EC2-D02A-464C-A7C3-7CABD643CC1E,Spectrum4_000449,2,3-Dihydro-1,2-benzoisothiazol-3-one-1,1-dioxide,Artificial sweetening substanz gendorf 450,SACCHARIN [IARC],Glycophenol,2-Sulphobenzoic imide,NCGC00256329-01,1,2-Benzisothiazol-3(2H)-one, 1,1-dioxide,NSC-757878,o-Benzosulphimide,NCIOpen2_005140,ZINC2560357,NSC5731,STK803263,SACCHARIN [JAN], Benzoic sulfimide,1,1-Dioxo-1,2-benzisothiazol-3(2H)-one,NCGC00094918-09,Syncal,Sykose, Benzosulphimide,STR03759,EN300-18624,1,1-Dioxo-1,2-dihydro-1lambda*6*-benzo[d]isothiazol-3-one,Sweeta,SBI-0051671.P002,2q38,Saccharine soluble,Benzoic sulphimide,81-07-2,Sucromat,morningglory,NCGC00259429-01,CAS-81-07-2,SPECTRUM1501171, Saccharimide,hbw,1,2-Benzisothiazolin-3-one, 1,1-dioxide, Sweeta,2,3-dihydro-1,2-benzisothiazol-3-one-1,1-dioxide,128-44-9,1,2-benzisothiazoline-3-one-1,1-dioxide,1,1-Dioxide-1,2-benzisothiazolin-3-one,Saccharin, insoluble,KBioGR_000838,1, 2-Benzisothiazolin-3-one 1,1-dioxide,1,2-Benzisothiazoline-3-one 1,1-dioxide,1,2-Benzisothiazol-3(2H)-one 1,1-dioxide, 9CI,FT-0674493,W-200289,Spectrum2_001432,ololiuqui,1,2-Benzothiazol-3(2H)-one 1,1-dioxide,Saccharin (JP15/NF),Saccharin (only persons who manufacture are subject, no supplier notification),O-Sulfobenzoic imide,Tox21_111358_1,1,2-benzisothiazol-3(2H)-one,1,1-dioxide,1,1-dioxo-1,2-benzothiazol-3-one,SACCHARIN [EP MONOGRAPH],DSSTox_CID_1251,1, 2-Benzisothiazolin-3-one, 1,1-dioxide, sodium salt,Benzosulphimide,1,2-Benzisothiazol-3(2H)-one 1,1-dioxide,SACCHARIN [FCC],Sodium 1,2 benzisothiazolin-3-one 1,1-dioxide,FST467XS7D,Saccharinum,KBio2_000693,1,1-Dioxo-1,2-dihydro-1lambda*6*-benzo[d]-isothiazol-3-one,F0001-2092,Saccharine,Saccharinose,Spectrum5_001181, Saccharin acid, Glucid,Saccharin,o-Sulfobenzimide,Willosetten,Saccharin, European Pharmacopoeia (EP) Reference Standard,2, 3-Dihydro-3-oxobenzisosulfonazole, Benzo-2-sulphimide,Spectrum_000213,Morning,Sacharin [Czech],Insoluble saccharin,Pharmakon1600-01501171,D01085, Saccharina, Benzosulfimide,Saccharin [USAN],1,1-dioxo-1,2-dihydro-1lambda6-benzo[d]isothiazol-3-one,Zaharina,2-Sulfobenzoicimide,Natreen,Sweeta (TN),D70140,KBio3_002529,o-Benzoic sulfimide,SCHEMBL3816,Benzo[d]isothiazol-3(2H)-one 1,1-dioxide,FT-0674494,550 Saccharine, Saccharinose,KBio1_000164,2,3-Dihydro-3-oxobenzisosulfonazole,HSDB 669,o-Benzoic sulphimide,Tox21_111358,Saccharin, Pharmaceutical Secondary Standard; Certified Reference Material,Saccharin, United States Pharmacopeia (USP) Reference Standard,SACCHARIN SODIUM,3-Hydroxybenzisothiazole-S,S-dioxide,MFCD00005866,Benzosulfimide,O-Benzoylsulfimide,Saccharin, >=98%,o-Benzoyl sulfimide,Anhydro-o-sulfaminebenzoic acid,INS NO.954(I),HMS500I06,1,2-Benzisothiazolin-3-one 1,1-dioxide, Gluside,Gluside,Saccharin (JP17/NF),EINECS 201-321-0,SACCHARIN [WHO-DD],SACCHARIN [USP-RS],1, 2-Benzisothiazol-3(2H)-one, 1,1-dioxide, sodium salt,2,3-Dihydroxy-1,2-benzisothiazol-3-one-1,1-dioxide,Saccharin and salts, o-Sulfobenzimide,1,2-benzisothiazol-3(2H)-one-1,1-dioxide,Benzosulfimide, O-,Rcra waste number U202,Saccharin (229 degrees C) Melting Point Standard, o-Benzoic sulphimide,Mettler-Toledo Calibration substance ME 51143091, Saccharin, traceable to primary standards (LGC),Saccharin nitranion,M07 (saccharin),Sodium o-benzosulfimide,3-keto-2H,3H-1,2-benzisothiazole 1,1-dioxide,NSC 5731,Garantose,1286479-01-3,Z256708526,Saccharin acid,Tox21_302950,Saccharin, soluble,SACCHARIN [MI], Sucre edulcor,Q191381,Neosaccharin,Saccharin (IN-00581),BSPBio_003029, Benzosulfinide,Sodium saccharinate,E954,Sacharin,Saccharin insoluble,SACCHARIN [MART.],o-Benzoic acid sulfimide,s4819,o-Benzosulfimide,Saccharinol,Saccharin, sodium salt,1, 2-Benzothiazol-3(2H)-one 1,1-dioxide sodium salt,o-Sulfonbenzoic acid imide sodium salt,BCP29068,2,3-Dihydro-3-oxo-Benzisosulfonazole,1,2-Dihydro-2-ketobenzisosulphonazole,NSC 5349,1.2 -benzoisothiazole-3-on 1.1-dioxide,1.2-benzoisothiazole-3-on-1.1-dioxide, Zaharina,SACCHARIN [INCI],hbmg,AB00052233_05,1,2-Dihydro-2-ketobenzisosulfonazole,morning_glory,SR-01000389315-2, Saccharine,1,2-Benzothiazol-3(2H)one 1,1-dioxide,NCGC00094918-01,NCGC00094918-02,BDBM29278,SACCHARIN [II]

Similitudes

Poder identificar moléculas similares a la que estudiamos puede permitir inferir algunas de sus propiedades. Hay varias formas de medir la similitud entre moléculas, por su estructura, efectos, interacciones farmacológicas, etc. A continuación, puedes encontrar moléculas similares según varios criterios y herramientas que desarrollamos. Para comprender las limitaciones de estas comparaciones, es crucial referirse siempre a la metodología utilizada para medir esas similitudes.Ten en cuenta: Esta información se proporciona únicamente con fines informativos y no debe interpretarse como asesoramiento médico.

Para medir la similitud estructural, utilizamos el método de Mol2vec Mol2Vec, que es una red neuronal que procesa moléculas y las transforma en puntos en el espacio, de modo que las moléculas con subestructuras químicamente relacionadas se transforman en puntos cercanos en el espacio.

Propiedades de la molécula

Utilizando el modelo de KGPT Aprendizaje Profundo, predecimos varias propiedades de la molécula. Las predicciones se agrupan según el conjunto de datos que se utilizó para obtener esas predicciones. Junto con cada predicción, proporcionamos un gráfico que muestra la distribución de los valores predichos en el conjunto de datos de entrenamiento/prueba/validación. Esto da una estimación de la confiabilidad del modelo.

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)
0.56
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
-2.47
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
-2.24
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

Perspectivas avanzadas

En lo siguiente, proporcionamos un análisis más avanzado sobre las interacciones de una molécula con el metabolismo humano, sitios de acoplamiento, etc.

Afinidades

Afinidades de unión con una lista de 61 sitios de acoplamiento predefinidos. Estas afinidades se utilizan para calcular las similitudes de interacciones.