UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 6-fluoro-1-methyl-1,2,3,4-tetrahydroquinoxaline 6-fluoro-1-methyl-1,2,3,4-tetrah…

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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) 1.85 3.66 -4.78 1 2 0 15 166.199 0 ↓
Mid Mid (pH 6-8) 1.85 4.27 -36.23 2 2 1 16 167.207 0 ↓

Analogs

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Popular Name: 7-fluoro-1-methyl-1,2,3,4-tetrahydroquinoxaline 7-fluoro-1-methyl-1,2,3,4-tetrah…

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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) 1.85 3.67 -4.92 1 2 0 15 166.199 0 ↓
Mid Mid (pH 6-8) 1.85 4.27 -34.4 2 2 1 16 167.207 0 ↓

Analogs

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Popular Name: 2-(propan-2-yl)-1,2,3,4-tetrahydroquinoxaline 2-(propan-2-yl)-1,2,3,4-tetrahyd…

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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) 3.24 4.1 -3.41 2 2 0 24 176.263 1 ↓
Mid Mid (pH 6-8) 3.24 4.21 -30.91 3 2 1 29 177.271 1 ↓
Mid Mid (pH 6-8) 3.24 4.37 -35.02 3 2 1 29 177.271 1 ↓

Analogs

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Popular Name: 2-(propan-2-yl)-1,2,3,4-tetrahydroquinoxaline 2-(propan-2-yl)-1,2,3,4-tetrahyd…

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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) 3.24 4.22 -3.37 2 2 0 24 176.263 1 ↓
Mid Mid (pH 6-8) 3.24 4.56 -35.48 3 2 1 29 177.271 1 ↓
Mid Mid (pH 6-8) 3.24 4.33 -31.05 3 2 1 29 177.271 1 ↓

Analogs

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Popular Name: tert-butyl 3-isopropyl-3,4-dihydroquinoxaline-1(2H)-carboxylate tert-butyl 3-isopropyl-3,4-dihyd…

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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) 4.52 7.74 -7.31 1 4 0 42 276.38 3 ↓

Analogs

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Popular Name: tert-butyl 3-isopropyl-3,4-dihydroquinoxaline-1(2H)-carboxylate tert-butyl 3-isopropyl-3,4-dihyd…

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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) 4.52 7.92 -7.37 1 4 0 42 276.38 3 ↓

Analogs

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Popular Name: (2S)-1,1,1-trifluoro-3-(4-methyl-2,3-dihydroquinoxalin-1-yl)propan-2-ol (2S)-1,1,1-trifluoro-3-(4-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) 2.24 4.13 -6.01 1 3 0 27 260.259 3 ↓
Mid Mid (pH 6-8) 2.24 4.66 -36.4 2 3 1 28 261.267 3 ↓

Analogs

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Popular Name: (2R)-2-ethyl-1,2,3,4-tetrahydroquinoxaline (2R)-2-ethyl-1,2,3,4-tetrahydroq…

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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) 3.00 3.57 -3.58 2 2 0 24 162.236 1 ↓
Mid Mid (pH 6-8) 3.00 3.85 -31.18 3 2 1 29 163.244 1 ↓
Mid Mid (pH 6-8) 3.00 3.9 -35.35 3 2 1 29 163.244 1 ↓

Analogs

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Popular Name: (2S)-2-ethyl-1,2,3,4-tetrahydroquinoxaline (2S)-2-ethyl-1,2,3,4-tetrahydroq…

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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) 3.00 3.57 -3.59 2 2 0 24 162.236 1 ↓
Mid Mid (pH 6-8) 3.00 3.9 -35.33 3 2 1 29 163.244 1 ↓
Mid Mid (pH 6-8) 3.00 3.85 -31.16 3 2 1 29 163.244 1 ↓

Analogs

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Popular Name: 2,2-dimethyl-1,2,3,4-tetrahydroquinoxaline 2,2-dimethyl-1,2,3,4-tetrahydroq…

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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) 2.28 3.3 -3.6 2 2 0 24 162.236 0 ↓
Mid Mid (pH 6-8) 2.28 3.71 -33.88 3 2 1 29 163.244 0 ↓
Mid Mid (pH 6-8) 2.28 3.52 -30.86 3 2 1 29 163.244 0 ↓

Analogs

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Popular Name: (2S)-2,6,7-trimethyl-1,2,3,4-tetrahydroquinoxaline (2S)-2,6,7-trimethyl-1,2,3,4-tet…

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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) 3.26 4.24 -31.87 3 2 1 29 177.271 0 ↓
Mid Mid (pH 6-8) 3.26 4.29 -34.84 3 2 1 29 177.271 0 ↓
Mid Mid (pH 6-8) 3.26 3.95 -4.05 2 2 0 24 176.263 0 ↓

Analogs

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Popular Name: Quinoxaline, 2-ethyl-1,2,3,4-tetrahydro-6,7-dimethyl- (9CI) Quinoxaline, 2-ethyl-1,2,3,4-tet…

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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) 3.80 5.04 -31.08 3 2 1 29 191.298 1 ↓
Mid Mid (pH 6-8) 3.80 5.08 -35.31 3 2 1 29 191.298 1 ↓
Mid Mid (pH 6-8) 3.80 4.77 -3.81 2 2 0 24 190.29 1 ↓

Analogs

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Popular Name: Quinoxaline, 2-ethyl-1,2,3,4-tetrahydro-6,7-dimethyl- (9CI) Quinoxaline, 2-ethyl-1,2,3,4-tet…

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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) 3.80 5.04 -31.09 3 2 1 29 191.298 1 ↓
Mid Mid (pH 6-8) 3.80 4.77 -3.81 2 2 0 24 190.29 1 ↓
Mid Mid (pH 6-8) 3.80 5.08 -35.32 3 2 1 29 191.298 1 ↓

Analogs

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Popular Name: (2S)-6,7-dichloro-2-methyl-1,2,3,4-tetrahydroquinoxaline (2S)-6,7-dichloro-2-methyl-1,2,3…

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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) 3.72 3.71 -4.31 2 2 0 24 217.099 0 ↓

Analogs

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Popular Name: (3R)-3,4-diethyl-2,3-dihydro-1H-quinoxaline (3R)-3,4-diethyl-2,3-dihydro-1H-…

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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) 2.95 5.6 -28.13 2 2 1 16 191.298 2 ↓
Hi High (pH 8-9.5) 2.95 5.93 -3.52 1 2 0 15 190.29 2 ↓

Analogs

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Popular Name: (3S)-3,4-diethyl-2,3-dihydro-1H-quinoxaline (3S)-3,4-diethyl-2,3-dihydro-1H-…

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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) 2.95 5.61 -28.11 2 2 1 16 191.298 2 ↓
Hi High (pH 8-9.5) 2.95 6.21 -3.5 1 2 0 15 190.29 2 ↓

Analogs

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Popular Name: (3R)-3-ethyl-6,7-difluoro-4-isobutyl-2,3-dihydro-1H-quinoxaline (3R)-3-ethyl-6,7-difluoro-4-isob…

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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) 3.93 7.61 -5.45 1 2 0 15 254.324 3 ↓
Mid Mid (pH 6-8) 3.93 6.54 -36 2 2 1 16 255.332 3 ↓

Analogs

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Popular Name: 4-(2-ethylbutyl)-3,3-dimethyl-1,2-dihydroquinoxaline 4-(2-ethylbutyl)-3,3-dimethyl-1,…

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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) 4.65 7.98 -25.63 2 2 1 16 247.406 4 ↓
Hi High (pH 8-9.5) 4.65 7.88 -2.97 1 2 0 15 246.398 4 ↓

Analogs

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Popular Name: (3S)-4-(2-ethylbutyl)-3,6,7-trimethyl-2,3-dihydro-1H-quinoxaline (3S)-4-(2-ethylbutyl)-3,6,7-trim…

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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) 4.97 8.28 -28.62 2 2 1 16 261.433 4 ↓
Hi High (pH 8-9.5) 4.97 8.95 -3.25 1 2 0 15 260.425 4 ↓

Analogs

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Popular Name: (3S)-4-(cyclopropylmethyl)-3-ethyl-6,7-difluoro-2,3-dihydro-1H-quinoxaline (3S)-4-(cyclopropylmethyl)-3-eth…

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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) 3.68 7.89 -5.4 1 2 0 15 252.308 3 ↓
Mid Mid (pH 6-8) 3.68 7.26 -35.93 2 2 1 16 253.316 3 ↓

Analogs

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Popular Name: (3R)-3-ethyl-6,7-dimethyl-4-(m-tolylmethyl)-2,3-dihydro-1H-quinoxaline (3R)-3-ethyl-6,7-dimethyl-4-(m-t…

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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) 5.20 11.02 -4.68 1 2 0 15 294.442 3 ↓
Mid Mid (pH 6-8) 5.20 10.04 -30.78 2 2 1 16 295.45 3 ↓

Analogs

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Popular Name: (3R)-6,7-difluoro-3-methyl-4-(4-pyridylmethyl)-2,3-dihydro-1H-quinoxaline (3R)-6,7-difluoro-3-methyl-4-(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) 2.38 6.66 -9.24 1 3 0 28 275.302 2 ↓
Lo Low (pH 4.5-6) 2.38 7.12 -39.78 2 3 1 29 276.31 2 ↓

Analogs

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Popular Name: (3R)-3-ethyl-6,7-dimethoxy-4-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-quinoxaline (3R)-3-ethyl-6,7-dimethoxy-4-(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) 3.12 5.77 -9.39 1 4 0 34 304.312 5 ↓
Lo Low (pH 4.5-6) 3.12 4.96 -39.35 2 4 1 35 305.32 5 ↓

Analogs

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Popular Name: (3S)-4-[(3,4-difluorophenyl)methyl]-3,6,7-trimethyl-2,3-dihydro-1H-quinoxaline (3S)-4-[(3,4-difluorophenyl)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) 4.50 9.61 -8.4 1 2 0 15 302.368 2 ↓
Mid Mid (pH 6-8) 4.50 8.9 -40.99 2 2 1 16 303.376 2 ↓

Analogs

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Popular Name: 6,7-difluoro-3,3-dimethyl-4-(3-pyridylmethyl)-1,2-dihydroquinoxaline 6,7-difluoro-3,3-dimethyl-4-(3-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) 2.91 6.52 -7.8 1 3 0 28 289.329 2 ↓
Lo Low (pH 4.5-6) 2.91 6.99 -40.4 2 3 1 29 290.337 2 ↓
Lo Low (pH 4.5-6) 2.91 6.47 -37.55 2 3 1 29 290.337 2 ↓

Analogs

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Popular Name: 4-(3-methoxypropyl)-2,3-dihydro-1H-quinoxaline 4-(3-methoxypropyl)-2,3-dihydro-…

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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) 1.97 4.3 -5.62 1 3 0 24 206.289 4 ↓
Mid Mid (pH 6-8) 1.97 4.63 -31.69 2 3 1 26 207.297 4 ↓

Analogs

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Popular Name: 1-methyl-4-(4-piperidylsulfonyl)-2,3-dihydroquinoxaline 1-methyl-4-(4-piperidylsulfonyl)…

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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) 1.16 3.85 -53.87 2 5 1 57 296.416 2 ↓

Analogs

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Popular Name: (2S)-1-methoxy-3-(4-methyl-2,3-dihydroquinoxalin-1-yl)propan-2-ol (2S)-1-methoxy-3-(4-methyl-2,3-d…

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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) 1.29 3.02 -8.43 1 4 0 36 236.315 4 ↓
Mid Mid (pH 6-8) 1.29 3.5 -35.79 2 4 1 37 237.323 4 ↓

Analogs

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Popular Name: 1-cyclopropyl-2-(4-methyl-2,3-dihydroquinoxalin-1-yl)ethanone 1-cyclopropyl-2-(4-methyl-2,3-di…

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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) 2.00 7.96 -9.54 0 3 0 24 230.311 3 ↓
Lo Low (pH 4.5-6) 2.00 8.56 -36.04 1 3 1 25 231.319 3 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-2-(4-methyl-2,3-dihydroquinoxalin-1-yl)ethanamine (1R)-1-cyclopropyl-2-(4-methyl-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) 1.69 6.17 -42.38 3 3 1 34 232.351 3 ↓
Mid Mid (pH 6-8) 1.69 6.62 -99.33 4 3 2 35 233.359 3 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-N-methyl-2-(4-methyl-2,3-dihydroquinoxalin-1-yl)ethanamine (1R)-1-cyclopropyl-N-methyl-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) 2.60 7.51 -42.06 2 3 1 23 246.378 4 ↓
Mid Mid (pH 6-8) 2.60 8.27 -89.81 3 3 2 24 247.386 4 ↓

Analogs

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Popular Name: (1S)-1-cyclopropyl-N-methyl-2-(4-methyl-2,3-dihydroquinoxalin-1-yl)ethanamine (1S)-1-cyclopropyl-N-methyl-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) 2.60 7.49 -38.08 2 3 1 23 246.378 4 ↓
Mid Mid (pH 6-8) 2.60 8.33 -96.06 3 3 2 24 247.386 4 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-N-ethyl-2-(4-methyl-2,3-dihydroquinoxalin-1-yl)ethanamine (1R)-1-cyclopropyl-N-ethyl-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) 2.97 8.69 -33.02 2 3 1 23 260.405 5 ↓
Mid Mid (pH 6-8) 2.97 9.08 -88.58 3 3 2 24 261.413 5 ↓

Analogs

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Popular Name: (1S)-1-cyclopropyl-N-ethyl-2-(4-methyl-2,3-dihydroquinoxalin-1-yl)ethanamine (1S)-1-cyclopropyl-N-ethyl-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) 2.97 8.31 -36.27 2 3 1 23 260.405 5 ↓
Mid Mid (pH 6-8) 2.97 9.15 -94.23 3 3 2 24 261.413 5 ↓

Analogs

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Popular Name: N-[(1R)-1-cyclopropyl-2-(4-methyl-2,3-dihydroquinoxalin-1-yl)ethyl]propan-1-amine N-[(1R)-1-cyclopropyl-2-(4-methy…

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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) 3.48 9.44 -33.43 2 3 1 23 274.432 6 ↓
Mid Mid (pH 6-8) 3.48 9.84 -89.73 3 3 2 24 275.44 6 ↓

Analogs

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Popular Name: N-[(1S)-1-cyclopropyl-2-(4-methyl-2,3-dihydroquinoxalin-1-yl)ethyl]propan-1-amine N-[(1S)-1-cyclopropyl-2-(4-methy…

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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) 3.48 8.89 -37.01 2 3 1 23 274.432 6 ↓
Mid Mid (pH 6-8) 3.48 9.61 -95.6 3 3 2 24 275.44 6 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(methylamino)-3-(4-methyl-2,3-dihydroquinoxalin-1-yl)propanenitrile (2S)-2-cyclopropyl-2-(methylamin…

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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) 2.45 6.24 -7.81 1 4 0 42 270.38 4 ↓
Mid Mid (pH 6-8) 2.45 6.61 -38.02 2 4 1 43 271.388 4 ↓
Lo Low (pH 4.5-6) 2.45 7.79 -106.22 3 4 2 48 272.396 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-2-(methylamino)-3-(4-methyl-2,3-dihydroquinoxalin-1-yl)propanenitrile (2R)-2-cyclopropyl-2-(methylamin…

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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) 2.45 5.44 -5.83 1 4 0 42 270.38 4 ↓
Mid Mid (pH 6-8) 2.45 5.91 -38.75 2 4 1 43 271.388 4 ↓
Lo Low (pH 4.5-6) 2.45 7.53 -105.81 3 4 2 48 272.396 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-amino-2-cyclopropyl-3-(4-methyl-2,3-dihydroquinoxalin-1-yl)propanenitrile (2R)-2-amino-2-cyclopropyl-3-(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) 2.08 5.76 -10.62 2 4 0 56 256.353 3 ↓
Mid Mid (pH 6-8) 2.08 6.19 -38.95 3 4 1 57 257.361 3 ↓
Lo Low (pH 4.5-6) 2.08 6.59 -111.8 4 4 2 59 258.369 3 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(ethylamino)-3-(4-methyl-2,3-dihydroquinoxalin-1-yl)propanenitrile (2S)-2-cyclopropyl-2-(ethylamino…

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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) 2.83 7.21 -8.13 1 4 0 42 284.407 5 ↓
Mid Mid (pH 6-8) 2.83 7.53 -37.23 2 4 1 43 285.415 5 ↓
Lo Low (pH 4.5-6) 2.83 8.54 -103.36 3 4 2 48 286.423 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-2-(ethylamino)-3-(4-methyl-2,3-dihydroquinoxalin-1-yl)propanenitrile (2R)-2-cyclopropyl-2-(ethylamino…

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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) 2.83 6.79 -6.06 1 4 0 42 284.407 5 ↓
Mid Mid (pH 6-8) 2.83 7.14 -42.78 2 4 1 43 285.415 5 ↓
Lo Low (pH 4.5-6) 2.83 8.34 -103.45 3 4 2 48 286.423 5 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-2-(4-methyl-2,3-dihydroquinoxalin-1-yl)ethanol (1R)-1-cyclopropyl-2-(4-methyl-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) 2.18 5.28 -5.98 1 3 0 27 232.327 3 ↓
Mid Mid (pH 6-8) 2.18 5.77 -33.37 2 3 1 28 233.335 3 ↓
Lo Low (pH 4.5-6) 2.18 5.6 -30.62 2 3 1 28 233.335 3 ↓

Analogs

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Popular Name: [(3S)-3-(4-methyl-2,3-dihydroquinoxalin-1-yl)-1,1-dioxo-thian-3-yl]methanamine [(3S)-3-(4-methyl-2,3-dihydroqui…

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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) 0.62 2.57 -71.53 3 5 1 68 310.443 2 ↓
Lo Low (pH 4.5-6) 0.62 3.21 -114.35 4 5 2 69 311.451 2 ↓

Analogs

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Popular Name: 4-cyclopropyl-2-(4-methyl-2,3-dihydroquinoxalin-1-yl)thiazole-5-carbaldehyde 4-cyclopropyl-2-(4-methyl-2,3-di…

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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) 3.32 9.48 -10.77 0 4 0 36 299.399 3 ↓
Mid Mid (pH 6-8) 3.32 10.11 -45.02 1 4 1 38 300.407 3 ↓

Analogs

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Popular Name: [4-cyclopropyl-2-(4-methyl-2,3-dihydroquinoxalin-1-yl)thiazol-5-yl]methanamine [4-cyclopropyl-2-(4-methyl-2,3-d…

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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) 2.72 7.79 -51.82 3 4 1 47 301.439 3 ↓
Hi High (pH 8-9.5) 2.72 7.4 -8.37 2 4 0 45 300.431 3 ↓
Mid Mid (pH 6-8) 2.72 8.42 -94.86 4 4 2 48 302.447 3 ↓

Analogs

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Popular Name: [4-cyclopropyl-2-(4-methyl-2,3-dihydroquinoxalin-1-yl)thiazol-5-yl]methanol [4-cyclopropyl-2-(4-methyl-2,3-d…

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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) 2.87 7.08 -10.44 1 4 0 40 301.415 3 ↓
Mid Mid (pH 6-8) 2.87 7.71 -42.49 2 4 1 41 302.423 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-amino-2-cyclopropyl-3-(4-methyl-2,3-dihydroquinoxalin-1-yl)propanoic (2S)-2-amino-2-cyclopropyl-3-(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) -0.44 6.52 -31.08 3 5 0 74 275.352 4 ↓
Hi High (pH 8-9.5) -0.44 6.26 -46.72 2 5 -1 73 274.344 4 ↓
Mid Mid (pH 6-8) -0.44 7.27 -75.05 4 5 1 75 276.36 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-2-(methylamino)-3-(4-methyl-2,3-dihydroquinoxalin-1-yl)propanoic (2R)-2-cyclopropyl-2-(methylamin…

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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) -0.06 7.46 -24.34 2 5 0 63 289.379 5 ↓
Hi High (pH 8-9.5) -0.06 6.39 -49.36 1 5 -1 59 288.371 5 ↓
Mid Mid (pH 6-8) -0.06 8.01 -76.31 3 5 1 64 290.387 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-2-(methylamino)-3-(4-methyl-2,3-dihydroquinoxalin-1-yl)propanoic (2S)-2-cyclopropyl-2-(methylamin…

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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) -0.06 7.72 -28.31 2 5 0 63 289.379 5 ↓
Hi High (pH 8-9.5) -0.06 6.73 -47.83 1 5 -1 59 288.371 5 ↓
Mid Mid (pH 6-8) -0.06 8.38 -70.47 3 5 1 64 290.387 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-amino-2-cyclopropyl-3-(4-methyl-2,3-dihydroquinoxalin-1-yl)propanamide (2S)-2-amino-2-cyclopropyl-3-(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) 1.03 3.05 -52.39 5 5 1 77 275.376 4 ↓
Mid Mid (pH 6-8) 1.03 3.73 -115 6 5 2 78 276.384 4 ↓
Mid Mid (pH 6-8) 1.03 2.77 -9.35 4 5 0 76 274.368 4 ↓

Parameters Provided:

ring.id = 75973
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

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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 = 75973 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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