UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

6703966
6703966

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.92 2.57 -46.54 1 5 1 49 322.425 9 ↓

Analogs

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.07 1.56 -46.33 1 4 1 39 371.295 8 ↓

Analogs

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.51 3.61 -45.29 1 4 1 39 346.491 10 ↓

Analogs

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.01 3.66 -50.35 1 5 1 63 317.409 8 ↓

Analogs

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.36 2.41 -46.94 1 4 1 39 340.871 8 ↓

Analogs

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.10 2.54 -46.51 1 5 1 49 350.479 10 ↓

Analogs

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Popular Name: 2-[3-(4-carbamoyl-1-piperidyl)propoxy]benzoic 2-[3-(4-carbamoyl-1-piperidyl)pr…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.74 -1.66 -81.18 3 6 0 97 306.362 7 ↓

Analogs

11816612
11816612

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Popular Name: 1-[(2S)-2-hydroxy-3-[4-methoxy-2-[(3-methylsulfanylpropylamino)methyl]phenoxy]propyl]piperidin-4-ol 1-[(2S)-2-hydroxy-3-[4-methoxy-2…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.74 -5.37 -99.67 5 6 2 80 400.585 12 ↓

Analogs

11816611
11816611

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Popular Name: 1-[(2R)-2-hydroxy-3-[4-methoxy-2-[(3-methylsulfanylpropylamino)methyl]phenoxy]propyl]piperidin-4-ol 1-[(2R)-2-hydroxy-3-[4-methoxy-2…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.74 -5.32 -98.73 5 6 2 80 400.585 12 ↓

Analogs

11817450
11817450

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Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.08 -1.73 -98.29 4 6 2 77 398.569 12 ↓

Analogs

11817449
11817449

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Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.08 -1.62 -98.01 4 6 2 77 398.569 12 ↓

Analogs

11817763
11817763

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.92 0.95 -100.46 3 7 2 74 396.528 12 ↓

Analogs

11817762
11817762

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.92 0.99 -99.16 3 7 2 74 396.528 12 ↓

Analogs

11818193
11818193

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Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.37 -1.61 -101.01 4 6 2 77 412.596 13 ↓

Analogs

11818192
11818192

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Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.37 -1.51 -102.07 4 6 2 77 412.596 13 ↓

Analogs

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Popular Name: 1-[(2R)-3-(2-tert-butyl-4-methoxy-phenoxy)-2-hydroxy-propyl]-N,N-dimethyl-piperidine-4-carboxamide 1-[(2R)-3-(2-tert-butyl-4-methox…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.75 7.63 -53.97 2 6 1 63 393.548 8 ↓
Hi High (pH 8-9.5) 2.75 5.16 -14.47 1 6 0 62 392.54 8 ↓

Analogs

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Popular Name: 1-[(2S)-3-(2-tert-butyl-4-methoxy-phenoxy)-2-hydroxy-propyl]-N,N-dimethyl-piperidine-4-carboxamide 1-[(2S)-3-(2-tert-butyl-4-methox…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.75 7.64 -53.39 2 6 1 63 393.548 8 ↓
Hi High (pH 8-9.5) 2.75 5.24 -13.57 1 6 0 62 392.54 8 ↓

Analogs

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Popular Name: 1-[(2S)-3-(2,6-dichlorophenoxy)-2-hydroxy-propyl]-N,N-dimethyl-piperidine-4-carboxamide 1-[(2S)-3-(2,6-dichlorophenoxy)-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.32 6.88 -47.17 2 5 1 54 376.304 6 ↓
Hi High (pH 8-9.5) 2.32 4.63 -13.44 1 5 0 53 375.296 6 ↓

Analogs

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Popular Name: 1-[(2R)-3-(2,6-dichlorophenoxy)-2-hydroxy-propyl]-N,N-dimethyl-piperidine-4-carboxamide 1-[(2R)-3-(2,6-dichlorophenoxy)-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.32 6.84 -48.61 2 5 1 54 376.304 6 ↓
Hi High (pH 8-9.5) 2.32 4.54 -14.17 1 5 0 53 375.296 6 ↓

Analogs

11833746
11833746
11833747
11833747
8731543
8731543
8731544
8731544

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Popular Name: 4-[3-[(2R,6R)-2,6-dimethyl-1-piperidyl]propoxy]benzoic 4-[3-[(2R,6R)-2,6-dimethyl-1-pip…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.77 1.37 -71.84 1 4 0 54 291.391 6 ↓

Analogs

11833747
11833747
11833741
11833741
8731543
8731543

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Popular Name: 4-[3-[(2S,6R)-2,6-dimethyl-1-piperidyl]propoxy]benzoic 4-[3-[(2S,6R)-2,6-dimethyl-1-pip…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.77 9.09 -71.97 1 4 0 54 291.391 6 ↓

Analogs

11833741
11833741
11833746
11833746

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Popular Name: 4-[3-[(2S,6S)-2,6-dimethyl-1-piperidyl]propoxy]benzoic 4-[3-[(2S,6S)-2,6-dimethyl-1-pip…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.77 1.35 -71.83 1 4 0 54 291.391 6 ↓

Analogs

11839806
11839806

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Popular Name: N-[2-[[3-[(2S)-2-hydroxy-3-(1-piperidyl)propoxy]-4-methoxy-phenyl]methylamino]ethyl]acetamide N-[2-[[3-[(2S)-2-hydroxy-3-(1-pi…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.58 -4.35 -110.2 5 7 2 89 381.517 11 ↓

Analogs

11839804
11839804

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Popular Name: N-[2-[[3-[(2R)-2-hydroxy-3-(1-piperidyl)propoxy]-4-methoxy-phenyl]methylamino]ethyl]acetamide N-[2-[[3-[(2R)-2-hydroxy-3-(1-pi…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.58 -4.33 -110.23 5 7 2 89 381.517 11 ↓

Analogs

11843558
11843558

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Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.77 -0.56 -96.36 4 6 2 77 378.513 11 ↓

Analogs

11843557
11843557

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Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.77 -0.47 -97.31 4 6 2 77 378.513 11 ↓

Analogs

11847286
11847286
36670047
36670047
36670049
36670049
36670051
36670051
37863991
37863991

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Popular Name: (2R)-1-[(3R,5R)-3,5-dimethyl-1-piperidyl]-3-(3-methoxyphenoxy)propan-2-ol (2R)-1-[(3R,5R)-3,5-dimethyl-1-p…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.04 -0.35 -40.8 2 4 1 43 294.415 6 ↓

Analogs

13616006
13616006
32156171
32156171
32156177
32156177
32207927
32207927
32207931
32207931

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Popular Name: 1-(2,6-dimethyl-1-piperidinyl)-3-(3-methoxyphenoxy)-2-propanol 1-(2,6-dimethyl-1-piperidinyl)-3…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.98 -0.28 -37.51 2 4 1 43 294.415 6 ↓

Analogs

32125985
32125985
32125986
32125986
32156201
32156201
32156204
32156204
32212468
32212468

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Popular Name: (2R)-1-(3-methoxyphenoxy)-3-[(2S)-2-methyl-1-piperidyl]propan-2-ol (2R)-1-(3-methoxyphenoxy)-3-[(2S…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.65 -0.91 -38.62 2 4 1 43 280.388 6 ↓

Analogs

36670047
36670047
36670049
36670049
36670051
36670051
37863991
37863991
37984772
37984772

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Popular Name: 1-(3-methoxyphenoxy)-3-(3-methyl-1-piperidinyl)-2-propanol 1-(3-methoxyphenoxy)-3-(3-methyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.56 -0.94 -40.89 2 4 1 43 280.388 6 ↓

Analogs

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Popular Name: 1-[3-(2-aminophenoxy)propyl]-N-methyl-piperidine-4-carboxamide 1-[3-(2-aminophenoxy)propyl]-N-m…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.61 4.88 -48.25 4 5 1 69 292.403 6 ↓
Hi High (pH 8-9.5) 1.61 2.64 -10.85 3 5 0 68 291.395 6 ↓

Analogs

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Popular Name: 1-[3-(4-aminophenoxy)propyl]-N-methyl-piperidine-4-carboxamide 1-[3-(4-aminophenoxy)propyl]-N-m…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.25 4.75 -48.19 4 5 1 69 292.403 6 ↓
Hi High (pH 8-9.5) 1.25 2.51 -11.56 3 5 0 68 291.395 6 ↓

Analogs

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Popular Name: 1-[3-(3-aminophenoxy)propyl]-N-methyl-piperidine-4-carboxamide 1-[3-(3-aminophenoxy)propyl]-N-m…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.23 4.75 -48.58 4 5 1 69 292.403 6 ↓
Hi High (pH 8-9.5) 1.23 2.52 -11.7 3 5 0 68 291.395 6 ↓

Analogs

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Popular Name: (3S)-1-[3-[4-(aminomethyl)phenoxy]propyl]piperidin-3-ol (3S)-1-[3-[4-(aminomethyl)phenox…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.24 3.37 -89.85 5 4 2 62 266.385 6 ↓

Analogs

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Popular Name: (3R)-1-[3-[4-(aminomethyl)phenoxy]propyl]piperidin-3-ol (3R)-1-[3-[4-(aminomethyl)phenox…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.24 3.38 -89.83 5 4 2 62 266.385 6 ↓

Analogs

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Popular Name: (3S)-1-[(2R)-3-[2-(aminomethyl)phenoxy]-2-hydroxy-propyl]piperidin-3-ol (3S)-1-[(2R)-3-[2-(aminomethyl)p…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.27 0.46 -93.78 6 5 2 82 282.384 6 ↓

Analogs

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Popular Name: (3S)-1-[(2S)-3-[2-(aminomethyl)phenoxy]-2-hydroxy-propyl]piperidin-3-ol (3S)-1-[(2S)-3-[2-(aminomethyl)p…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.27 0.45 -95.46 6 5 2 82 282.384 6 ↓

Analogs

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Popular Name: (3S)-1-[(2R)-3-[3-(aminomethyl)phenoxy]-2-hydroxy-propyl]piperidin-3-ol (3S)-1-[(2R)-3-[3-(aminomethyl)p…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.30 0.41 -90.8 6 5 2 82 282.384 6 ↓

Analogs

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Popular Name: (3S)-1-[(2S)-3-[3-(aminomethyl)phenoxy]-2-hydroxy-propyl]piperidin-3-ol (3S)-1-[(2S)-3-[3-(aminomethyl)p…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.30 0.4 -90.33 6 5 2 82 282.384 6 ↓

Analogs

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Popular Name: (3S)-1-[3-[2-(aminomethyl)phenoxy]propyl]piperidin-3-ol (3S)-1-[3-[2-(aminomethyl)phenox…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.19 3.44 -95.95 5 4 2 62 266.385 6 ↓

Analogs

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Popular Name: (3R)-1-[3-[2-(aminomethyl)phenoxy]propyl]piperidin-3-ol (3R)-1-[3-[2-(aminomethyl)phenox…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.19 3.44 -95.72 5 4 2 62 266.385 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[3-[3-(aminomethyl)phenoxy]propyl]piperidin-3-ol (3S)-1-[3-[3-(aminomethyl)phenox…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.21 3.37 -89.53 5 4 2 62 266.385 6 ↓

Analogs

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Popular Name: (3R)-1-[3-[3-(aminomethyl)phenoxy]propyl]piperidin-3-ol (3R)-1-[3-[3-(aminomethyl)phenox…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.21 3.37 -89.59 5 4 2 62 266.385 6 ↓

Analogs

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Popular Name: (3S)-1-[(2R)-3-[4-(aminomethyl)phenoxy]-2-hydroxy-propyl]piperidin-3-ol (3S)-1-[(2R)-3-[4-(aminomethyl)p…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.32 0.41 -93.17 6 5 2 82 282.384 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(2S)-3-[4-(aminomethyl)phenoxy]-2-hydroxy-propyl]piperidin-3-ol (3S)-1-[(2S)-3-[4-(aminomethyl)p…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.32 0.4 -92.02 6 5 2 82 282.384 6 ↓

Analogs

11998558
11998558

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Popular Name: 4-[[[4-[(2R)-2-hydroxy-3-(1-piperidyl)propoxy]phenyl]methylamino]methyl]hepta-1,6-dien-4-ol 4-[[[4-[(2R)-2-hydroxy-3-(1-pipe…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.10 -2.89 -89.46 5 5 2 71 390.568 13 ↓

Analogs

11998554
11998554

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Popular Name: 4-[[[4-[(2S)-2-hydroxy-3-(1-piperidyl)propoxy]phenyl]methylamino]methyl]hepta-1,6-dien-4-ol 4-[[[4-[(2S)-2-hydroxy-3-(1-pipe…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.10 -2.89 -89.54 5 5 2 71 390.568 13 ↓

Analogs

12030537
12030537
37049984
37049984
37049985
37049985

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Popular Name: 1-[(2S)-2-hydroxy-3-[3-[(isobutylamino)methyl]phenoxy]propyl]piperidin-4-ol 1-[(2S)-2-hydroxy-3-[3-[(isobuty…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.06 -4.62 -88.71 5 5 2 71 338.492 9 ↓

Analogs

37049984
37049984
37049985
37049985
12030532
12030532

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Popular Name: 1-[(2R)-2-hydroxy-3-[3-[(isobutylamino)methyl]phenoxy]propyl]piperidin-4-ol 1-[(2R)-2-hydroxy-3-[3-[(isobuty…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.06 -4.61 -88.83 5 5 2 71 338.492 9 ↓

Analogs

12208753
12208753
15078543
15078543
15078545
15078545

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Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.99 1.56 -90.43 3 6 2 65 392.54 11 ↓

Parameters Provided:

ring.id = 3740
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 3740 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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