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Analogs

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Popular Name: (2,5-dimethylphenyl)-(methyl-phenyl-p-phenetyl-BLAHyl)amine (2,5-dimethylphenyl)-(methyl-phe…

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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) 8.37 19.84 -15.35 1 7 0 69 552.682 6 ↓
Hi High (pH 8-9.5) 8.37 19.25 -52.83 0 7 -1 71 551.674 6 ↓
Mid Mid (pH 6-8) 8.37 20.28 -28.95 2 7 1 71 553.69 6 ↓

Analogs

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Popular Name: (2,5-dimethylphenyl)-(methyl-phenyl-p-phenetyl-BLAHyl)amine (2,5-dimethylphenyl)-(methyl-phe…

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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) 8.37 19.81 -15.19 1 7 0 69 552.682 6 ↓
Hi High (pH 8-9.5) 8.37 19.14 -52.58 0 7 -1 71 551.674 6 ↓
Mid Mid (pH 6-8) 8.37 20.25 -28.7 2 7 1 71 553.69 6 ↓

Analogs

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Popular Name: (4-butoxyphenyl)-[(2-fluorophenyl)-methyl-phenyl-BLAHyl]amine (4-butoxyphenyl)-[(2-fluoropheny…

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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) 8.58 19.71 -17.94 1 7 0 69 570.672 8 ↓
Hi High (pH 8-9.5) 8.58 19.17 -56.39 0 7 -1 71 569.664 8 ↓
Mid Mid (pH 6-8) 8.58 20.14 -29.88 2 7 1 71 571.68 8 ↓

Analogs

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Popular Name: (4-butoxyphenyl)-[(2-fluorophenyl)-methyl-phenyl-BLAHyl]amine (4-butoxyphenyl)-[(2-fluoropheny…

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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) 8.58 19.82 -17.84 1 7 0 69 570.672 8 ↓
Hi High (pH 8-9.5) 8.58 19.25 -56.72 0 7 -1 71 569.664 8 ↓
Mid Mid (pH 6-8) 8.58 20.25 -29.75 2 7 1 71 571.68 8 ↓

Analogs

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Popular Name: (3-bromophenyl)-methyl-N-(m-tolyl)-(2-pyridyl)BLAHamine (3-bromophenyl)-methyl-N-(m-toly…

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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) 7.92 0.48 -18.41 1 7 0 72 574.486 4 ↓

Analogs

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Popular Name: 4-[methyl-phenyl-(p-phenetidino)BLAHyl]benzoic-acid-methyl-ester 4-[methyl-phenyl-(p-phenetidino)…

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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) 7.79 18.88 -17.96 1 9 0 96 582.664 8 ↓
Hi High (pH 8-9.5) 7.79 18.25 -52.92 0 9 -1 98 581.656 8 ↓
Mid Mid (pH 6-8) 7.79 19.31 -35.9 2 9 1 97 583.672 8 ↓

Analogs

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Popular Name: 4-[methyl-phenyl-(p-phenetidino)BLAHyl]benzoic-acid-methyl-ester 4-[methyl-phenyl-(p-phenetidino)…

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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) 7.79 18.95 -18.08 1 9 0 96 582.664 8 ↓
Hi High (pH 8-9.5) 7.79 18.33 -53.45 0 9 -1 98 581.656 8 ↓
Mid Mid (pH 6-8) 7.79 19.38 -36.18 2 9 1 97 583.672 8 ↓

Analogs

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Popular Name: [(3-bromophenyl)-methyl-phenyl-BLAHyl]-(m-tolyl)amine [(3-bromophenyl)-methyl-phenyl-B…

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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) 8.33 19.29 -11.4 1 6 0 60 573.498 4 ↓
Mid Mid (pH 6-8) 8.33 19.16 -16.01 1 6 0 64 573.498 4 ↓
Mid Mid (pH 6-8) 8.33 18.67 -47.49 0 6 -1 62 572.49 4 ↓

Analogs

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Popular Name: [(3-bromophenyl)-methyl-phenyl-BLAHyl]-(m-tolyl)amine [(3-bromophenyl)-methyl-phenyl-B…

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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) 8.33 19.39 -11.43 1 6 0 60 573.498 4 ↓
Mid Mid (pH 6-8) 8.33 19.26 -16.26 1 6 0 64 573.498 4 ↓
Mid Mid (pH 6-8) 8.33 18.76 -47.59 0 6 -1 62 572.49 4 ↓

Analogs

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Popular Name: [4-[(2,5-dimethylanilino)-methyl-phenyl-BLAHyl]phenyl]-dimethyl-amine [4-[(2,5-dimethylanilino)-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) 8.11 2.45 -14.77 1 7 0 63 551.698 5 ↓

Analogs

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Popular Name: [4-[(2,5-dimethylanilino)-methyl-phenyl-BLAHyl]phenyl]-dimethyl-amine [4-[(2,5-dimethylanilino)-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) 8.11 20.09 -14.72 1 7 0 63 551.698 5 ↓
Hi High (pH 8-9.5) 8.11 19.4 -53.09 0 7 -1 65 550.69 5 ↓
Mid Mid (pH 6-8) 8.11 20.52 -26.89 2 7 1 65 552.706 5 ↓

Analogs

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Popular Name: (4-butylphenyl)-[(2-fluorophenyl)-methyl-phenyl-BLAHyl]amine (4-butylphenyl)-[(2-fluorophenyl…

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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) 9.16 3.02 -17.6 1 6 0 60 554.673 7 ↓

Analogs

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Popular Name: (4-butylphenyl)-[(2-fluorophenyl)-methyl-phenyl-BLAHyl]amine (4-butylphenyl)-[(2-fluorophenyl…

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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) 8.77 21.02 -17.47 1 6 0 60 554.673 7 ↓
Hi High (pH 8-9.5) 8.77 20.45 -58.46 0 6 -1 62 553.665 7 ↓
Mid Mid (pH 6-8) 8.77 21.45 -27.97 2 6 1 62 555.681 7 ↓

Analogs

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Popular Name: 3,4-dihydropyrazino[2,1-c][1,2,4]thiadiazine 3,4-dihydropyrazino[2,1-c][1,2,4…

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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) -0.31 0.19 -21.52 0 5 0 64 185.208 0 ↓

Parameters Provided:

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filter.purchasability = annotated
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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 = 229394 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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