PCP

tripsit

pcp

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psychonaut

PCP

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isomerdesign

PCP

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pubchem

Phencyclidine

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druglab

PCP

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drugmap

Phencyclidine

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wiki

Phencyclidine

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SMILES:C1=CC=C(C2(N3CCCCC3)CCCCC2)C=C1

InChI:InChI=1S/C17H25N/c1-4-10-16(11-5-1)17(12-6-2-7-13-17)18-14-8-3-9-15-18/h1,4-5,10-11H,2-3,6-9,12-15H2

InChI key:JTJMJGYZQZDUJJ-UHFFFAOYSA-N

Sinónimos: Elysion (Salt/Mix), Rocket fuel, Whacky weed, Superweed,CI-395, Superjoint,Phencyclidinum,Peace pill,Monkey tranquilizer,Hog Dust,SCHEMBL42022,Phencylidine,HSDB 6472,Phencyclidine [INN:BAN],cid_9795678, Cl-395,Phencyclidine (PCP) 1.0 mg/ml in Methanol,PHENCYCLIDINE [WHO-DD],Peace weed,Killer weed, Killer weed,Angel mist,Elephant tranquilizer,Fenciclidina [INN-Spanish],LBJ,Cl-395,PHENCYCLIDINE [INN], Scuffle,HOG,Zombie dust,Sherman,Cadillac, Selma, Goon,Magic mist,Cycline,Aurora borealis, Cadillac, Whack,Peace, Peace weed,CJs,101887-87-0, Crystal,1-(1-Phenylcyclohexyl)piperidine, Fenciclidina,Animal tranquilizer,NCGC00247332-01,5-20-02-00078 (Beilstein Handbook Reference),1-(1-phenylcyclohexyl)piperidine;hydrochloride, Wobble weed,Gorilla biscuits,J4.441E,J1DOI7UV76,PCP hydrochloride, Peace pill, Crystal joints,GTPL4282, Tranks,PHENCYCLIDINE [VANDF],MLS002320664,angel_dust, Supergrass,Sheets,angel,PHENCYCLIDINE [MI],Epitope ID:180852,BDBM83449,angeldust,PDSP1_001675,Scuffle,Rocket fuel [Street Name],Snorts,CHEMBL275528,Wobble weed,Phencyclidine hydrochloride (Salt/Mix),Angel dust,Goon, Peace, Pits,PCP,C07575, Monkey dust,Tic Tac,SMR001338811,Supergrass, Phencyclidinum,77-10-1,Busy bee,Phenylcyclidine, PCP (Anesthetic),Monkey dust,wet, Magic mist,Mint weed, Embalming fluid, Aurora borealis, Snorts,Phencycline,Phencyclidinum [INN-Latin], Elephant tranquilizer,Good [Street Name],Superjoint,Whack, Angel dust,Kay Jay,Piperidine, 1-(1-phenylcyclohexyl)-,PHENCYCLIDINE, Sheets,GP 121,Super Kool,AKOS015902745,Q407324,Crystal,Whacky weed,1-(PHENYL-1-CYCLOHEXYL)PIPERIDINE,CHEBI:8058,BRN 1287039,Superweed,Pits,2pcp, Horse tracks,Tranks,Mint dew,DB03575,Sernyl (Salt/Mix),Oprea1_593450,Selma,Horse tranquilizer,UNII-J1DOI7UV76, Cycline,Stardust,Angel hair,PHENCYCLIDINE [HSDB],dust,PCP (Anesthetic), Mist,Green tea leaves,Crystal joints, Cyclones,Cyclones,Fenciclidina,Phencyclidine,phencyclidine, Piperidine, 1-(1-phenylcyclohexyl)-, Zombie dust, 1977/10/1, Busy bee, Surfer, Dust,CL 395,PDSP2_001658,DEA No. 7471,DTXSID6023446,Sernylan (Salt/Mix),Horse tracks,Surfer, Sherman
Categorías (no exhaustivas):

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)
-1.53
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
-0.31
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
0.60
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.

AF-A5X5Y0
AF-O95264
AF-P08588
AF-P08908
AF-P13945
AF-P18089
AF-P21728
AF-P21918
AF-P25100
AF-P28221
AF-P28566
AF-P46098
AF-Q9Y2T6
P08913_6KUX
P14416_6CM4
P18825_6KUW
P21917_5WIU
P28222_4IAR
P28223_6WGT
P28335_6BQH
P35462_3PBL
P41595_4IB4

Interacción de esta molécula con el metabolismo

Utilizamos un modelo de Aprendizaje Profundo para predecir las interacciones de esta molécula con el metabolismo. Consulta la fuente para entender la metodología.

Reacciones que metabolizan esta molécula
O-Hydroxylation of monosubstituted benzene BTMR1034
Reagents
isomerdesign

2-HO-PCP

Hydroxylation of alicyclic secondary carbon BTMR1068
Reagents
isomerdesign

2′-HO-PCP

Hydroxylation of alicyclic secondary carbon BTMR1068
Reagents

InChI=1S/C17H25NO/c1...

Hydroxylation of alicyclic secondary carbon BTMR1068
Reagents
isomerdesign

4′-HO-PCP

N-Oxidation of alicyclic tertiary amine BTMR1099
Reagents

InChI=1S/C17H25NO/c1...

Hydroxylation of benzene on carbon para to electron donating group BTMR1047
Reagents
isomerdesign

4-HO-PCP

Hydroxylation of heteroalicyclic secondary carbon BTMR1070
Reagents

InChI=1S/C17H25NO/c1...

Hydroxylation of heteroalicyclic secondary carbon BTMR1071
Enzimas: CYP1A2
Reagents

InChI=1S/C17H25NO/c1...

Formation of imminium ion from N-substituted piperidine BTMR1187
Enzimas: CYP2C19 CYP3A4
Reagents

InChI=1S/C17H24N/c1-...

Ring opening of N-substituted piperidine BTMR1188
Enzimas: CYP3A4
Reagents

InChI=1S/C17H25NO2/c...

Reacciones que el metabolismo produce a partir de esta molécula
4'-Dehydroxylation of substituted benzene BTMR1012
Enzimas: Unspecified bacterial dehydroxylase
Products
isomerdesign

4-HO-PCP

3'-Dehydroxylation of substituted benzene BTMR1314
Enzimas: Unspecified bacterial dehydroxylase
Products
psychonaut

3-HO-PCP

tripsit

3-ho-pcp

isomerdesign

3-HO-PCP

druglab

3-HO-PCP

wiki

3-HO-PCP