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21811014
21811014

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Popular Name: LS-94793 LS-94793

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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) 4.46 9.73 -4.49 1 1 0 12 261.368 5 ↓
Mid Mid (pH 6-8) 4.46 11.18 -46.71 2 1 1 17 262.376 5 ↓

Analogs

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Popular Name: (1R,2S)-2-[(5,8-dichloro-1-naphthyl)methylamino]-1-phenyl-propan-1-ol (1R,2S)-2-[(5,8-dichloro-1-napht…

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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) 5.06 8.47 -4.5 2 2 0 32 360.284 5 ↓
Lo Low (pH 4.5-6) 5.06 9.51 -42.31 3 2 1 37 361.292 5 ↓

Analogs

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Popular Name: (1R,2R)-2-[(5,8-dichloro-1-naphthyl)methylamino]-1-phenyl-propan-1-ol (1R,2R)-2-[(5,8-dichloro-1-napht…

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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) 5.06 9.21 -4.82 2 2 0 32 360.284 5 ↓
Lo Low (pH 4.5-6) 5.06 9.94 -39.76 3 2 1 37 361.292 5 ↓

Analogs

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Popular Name: (1S,2S)-2-[(5,8-dichloro-1-naphthyl)methylamino]-1-phenyl-propan-1-ol (1S,2S)-2-[(5,8-dichloro-1-napht…

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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) 5.06 8.87 -4.66 2 2 0 32 360.284 5 ↓
Lo Low (pH 4.5-6) 5.06 10 -40.04 3 2 1 37 361.292 5 ↓

Analogs

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Popular Name: (1S,2R)-2-[(5,8-dichloro-1-naphthyl)methylamino]-1-phenyl-propan-1-ol (1S,2R)-2-[(5,8-dichloro-1-napht…

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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) 5.06 8.38 -4.8 2 2 0 32 360.284 5 ↓
Lo Low (pH 4.5-6) 5.06 9.45 -42.27 3 2 1 37 361.292 5 ↓

Analogs

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Popular Name: 1-naphthalenemethanamine, 2-butoxy-N-(2-phenylethyl)- 1-naphthalenemethanamine, 2-buto…

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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) 5.91 13.02 -39.59 2 2 1 26 334.483 9 ↓
Hi High (pH 8-9.5) 5.91 11.66 -5.06 1 2 0 21 333.475 9 ↓

Analogs

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Popular Name: 1-naphthalenemethanamine, 2-(pentyloxy)-N-(2-phenylethyl)- 1-naphthalenemethanamine, 2-(pen…

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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) 6.41 13.8 -39.81 2 2 1 26 348.51 10 ↓
Hi High (pH 8-9.5) 6.41 12.44 -4.96 1 2 0 21 347.502 10 ↓

Analogs

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Popular Name: 1-naphthalenemethanamine, 2-(hexyloxy)-N-(2-phenylethyl)- 1-naphthalenemethanamine, 2-(hex…

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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) 6.92 14.58 -39.87 2 2 1 26 362.537 11 ↓
Hi High (pH 8-9.5) 6.92 13.22 -4.99 1 2 0 21 361.529 11 ↓

Analogs

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Popular Name: 1-naphthalenemethanamine, 2-(1-methylpropoxy)-N-(2-phenylethyl)- 1-naphthalenemethanamine, 2-(1-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) 5.71 12.87 -39.69 2 2 1 26 334.483 8 ↓
Hi High (pH 8-9.5) 5.71 11.51 -4.95 1 2 0 21 333.475 8 ↓

Analogs

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Popular Name: 1-naphthalenemethanamine, 2-(1-methylpropoxy)-N-(2-phenylethyl)- 1-naphthalenemethanamine, 2-(1-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) 5.71 12.88 -39.29 2 2 1 26 334.483 8 ↓
Hi High (pH 8-9.5) 5.71 11.51 -4.97 1 2 0 21 333.475 8 ↓

Analogs

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Popular Name: 1-naphthalenemethanamine, 2-(2-methylpropoxy)-N-(2-phenylethyl)- 1-naphthalenemethanamine, 2-(2-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) 5.59 12.94 -39.85 2 2 1 26 334.483 8 ↓
Mid Mid (pH 6-8) 5.59 11.57 -4.89 1 2 0 21 333.475 8 ↓

Analogs

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Popular Name: 1-naphthalenemethanamine, 2-(3-methylbutoxy)-N-(2-phenylethyl)- 1-naphthalenemethanamine, 2-(3-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) 6.12 13.54 -39.72 2 2 1 26 348.51 9 ↓
Hi High (pH 8-9.5) 6.12 12.18 -4.91 1 2 0 21 347.502 9 ↓

Analogs

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Popular Name: 1-naphthalenemethanamine, 2-(2-methoxyethoxy)-N-(2-phenylethyl)- 1-naphthalenemethanamine, 2-(2-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) 4.36 10.71 -40.27 2 3 1 35 336.455 9 ↓
Mid Mid (pH 6-8) 4.36 9.34 -7.43 1 3 0 30 335.447 9 ↓

Analogs

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Popular Name: 1-naphthalenemethanamine, 2-(2-ethoxyethoxy)-N-(2-phenylethyl)- 1-naphthalenemethanamine, 2-(2-e…

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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) 4.74 11.67 -40.21 2 3 1 35 350.482 10 ↓
Mid Mid (pH 6-8) 4.74 10.31 -7.3 1 3 0 30 349.474 10 ↓

Analogs

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Popular Name: 1-naphthalenemethanamine, 2-ethoxy-N-[2-(2-methylphenyl)ethyl]- 1-naphthalenemethanamine, 2-etho…

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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) 5.25 11.91 -40.2 2 2 1 26 320.456 7 ↓
Mid Mid (pH 6-8) 5.25 10.55 -5.4 1 2 0 21 319.448 7 ↓

Analogs

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Popular Name: 1-naphthalenemethanamine, N-[2-(2-methylphenyl)ethyl]-2-propoxy- 1-naphthalenemethanamine, N-[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) 5.75 12.71 -40.29 2 2 1 26 334.483 8 ↓
Mid Mid (pH 6-8) 5.75 11.34 -5.13 1 2 0 21 333.475 8 ↓

Analogs

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Popular Name: 1-naphthalenemethanamine, 2-butoxy-N-[2-(2-methylphenyl)ethyl]- 1-naphthalenemethanamine, 2-buto…

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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) 6.31 13.49 -40.47 2 2 1 26 348.51 9 ↓
Mid Mid (pH 6-8) 6.31 12.12 -5.08 1 2 0 21 347.502 9 ↓

Analogs

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Popular Name: 1-naphthalenemethanamine, N-[2-(2-methylphenyl)ethyl]-2-(pentyloxy)- 1-naphthalenemethanamine, N-[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) 6.81 14.27 -40.72 2 2 1 26 362.537 10 ↓
Mid Mid (pH 6-8) 6.81 12.91 -5.01 1 2 0 21 361.529 10 ↓

Analogs

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Popular Name: 1-naphthalenemethanamine, 2-(hexyloxy)-N-[2-(2-methylphenyl)ethyl]- 1-naphthalenemethanamine, 2-(hex…

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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) 7.32 15.06 -40.77 2 2 1 26 376.564 11 ↓
Mid Mid (pH 6-8) 7.32 13.68 -5.03 1 2 0 21 375.556 11 ↓

Analogs

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Popular Name: 1-naphthalenemethanamine, 2-(1-methylethoxy)-N-[2-(2-methylphenyl)ethyl]- 1-naphthalenemethanamine, 2-(1-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) 5.61 12.53 -39.84 2 2 1 26 334.483 7 ↓
Hi High (pH 8-9.5) 5.61 11.17 -5.44 1 2 0 21 333.475 7 ↓

Analogs

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Popular Name: 1-naphthalenemethanamine, N-[2-(2-methylphenyl)ethyl]-2-(1-methylpropoxy)- 1-naphthalenemethanamine, N-[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) 6.11 13.35 -40.63 2 2 1 26 348.51 8 ↓
Hi High (pH 8-9.5) 6.11 11.97 -5.03 1 2 0 21 347.502 8 ↓

Analogs

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Popular Name: 1-naphthalenemethanamine, N-[2-(2-methylphenyl)ethyl]-2-(1-methylpropoxy)- 1-naphthalenemethanamine, N-[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) 6.11 13.36 -40.09 2 2 1 26 348.51 8 ↓
Hi High (pH 8-9.5) 6.11 11.97 -5.03 1 2 0 21 347.502 8 ↓

Analogs

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Popular Name: 1-naphthalenemethanamine, N-[2-(2-methylphenyl)ethyl]-2-(2-methylpropoxy)- 1-naphthalenemethanamine, N-[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) 5.99 13.4 -40.63 2 2 1 26 348.51 8 ↓
Mid Mid (pH 6-8) 5.99 12.04 -5.17 1 2 0 21 347.502 8 ↓

Analogs

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Popular Name: 1-naphthalenemethanamine, 2-(3-methylbutoxy)-N-[2-(2-methylphenyl)ethyl]- 1-naphthalenemethanamine, 2-(3-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) 6.52 14.02 -40.7 2 2 1 26 362.537 9 ↓
Mid Mid (pH 6-8) 6.52 12.65 -5.27 1 2 0 21 361.529 9 ↓

Analogs

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Popular Name: 1-naphthalenemethanamine, 2-(2-methoxyethoxy)-N-[2-(2-methylphenyl)ethyl]- 1-naphthalenemethanamine, 2-(2-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) 4.76 11.18 -41.02 2 3 1 35 350.482 9 ↓
Mid Mid (pH 6-8) 4.76 9.81 -7.62 1 3 0 30 349.474 9 ↓

Analogs

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Popular Name: 1-naphthalenemethanamine, 2-(2-ethoxyethoxy)-N-[2-(2-methylphenyl)ethyl]- 1-naphthalenemethanamine, 2-(2-e…

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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) 5.13 12.14 -40.99 2 3 1 35 364.509 10 ↓
Mid Mid (pH 6-8) 5.13 10.77 -7.31 1 3 0 30 363.501 10 ↓

Analogs

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Popular Name: 1-naphthalenemethanamine, 2-methoxy-N-[2-(2-methylphenyl)ethyl]- 1-naphthalenemethanamine, 2-meth…

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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) 4.87 10.99 -40.63 2 2 1 26 306.429 6 ↓
Mid Mid (pH 6-8) 4.87 9.62 -5.8 1 2 0 21 305.421 6 ↓

Parameters Provided:

ring.id = 59192
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 = 59192 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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