UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

9668559
9668559
9668560
9668560

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Popular Name: 2-butyl-3-hydroxy-4,5,6,7-tetrahydro-3H-isoindol-1-one 2-butyl-3-hydroxy-4,5,6,7-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) 2.11 -2.54 -10.3 1 3 0 41 209.289 3 ↓

Analogs

9668559
9668559
9668560
9668560

Draw Identity 99% 90% 80% 70%

Popular Name: 2-butyl-3-hydroxy-4,5,6,7-tetrahydro-3H-isoindol-1-one 2-butyl-3-hydroxy-4,5,6,7-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) 2.11 -2.54 -10.3 1 3 0 41 209.289 3 ↓

Analogs

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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) 5.35 14.11 -21.71 1 6 0 68 506.618 9 ↓

Analogs

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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) 5.35 14.05 -18.81 1 6 0 68 506.618 9 ↓

Analogs

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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) 5.35 14.43 -13.5 1 6 0 68 506.618 9 ↓
Mid Mid (pH 6-8) 5.35 15.44 -55.06 2 6 1 72 507.626 9 ↓

Analogs

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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) 5.35 14.52 -15.55 1 6 0 68 506.618 9 ↓
Mid Mid (pH 6-8) 5.35 15.7 -69.89 2 6 1 72 507.626 9 ↓

Analogs

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Popular Name: (3S)-3-methoxy-2-propyl-4,5,6,7-tetrahydro-3H-isoindol-1-one (3S)-3-methoxy-2-propyl-4,5,6,7-…

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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) 2.17 5.38 -7.88 0 3 0 30 209.289 3 ↓

Analogs

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Popular Name: (3R)-3-methoxy-2-propyl-4,5,6,7-tetrahydro-3H-isoindol-1-one (3R)-3-methoxy-2-propyl-4,5,6,7-…

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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) 2.17 4.65 -9.5 0 3 0 30 209.289 3 ↓

Analogs

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Popular Name: (3R)-3-(benzylamino)-2-butyl-4,5,6,7-tetrahydro-3H-isoindol-1-one (3R)-3-(benzylamino)-2-butyl-4,5…

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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 10.67 -53.77 2 3 1 37 299.438 6 ↓
Hi High (pH 8-9.5) 3.93 9.36 -9.13 1 3 0 32 298.43 6 ↓

Analogs

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Popular Name: (3S)-3-(benzylamino)-2-butyl-4,5,6,7-tetrahydro-3H-isoindol-1-one (3S)-3-(benzylamino)-2-butyl-4,5…

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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 10.64 -53.88 2 3 1 37 299.438 6 ↓
Hi High (pH 8-9.5) 3.93 9.25 -11.82 1 3 0 32 298.43 6 ↓

Analogs

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Popular Name: (3R)-3-[2-(4-chlorophenyl)ethylamino]-2-phenethyl-4,5,6,7-tetrahydro-3H-isoindol-1-one (3R)-3-[2-(4-chlorophenyl)ethyla…

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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) 5.38 14.14 -65.32 2 3 1 37 395.954 7 ↓
Hi High (pH 8-9.5) 5.38 12.85 -10.53 1 3 0 32 394.946 7 ↓

Analogs

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Popular Name: (3S)-3-[2-(4-chlorophenyl)ethylamino]-2-phenethyl-4,5,6,7-tetrahydro-3H-isoindol-1-one (3S)-3-[2-(4-chlorophenyl)ethyla…

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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) 5.38 14.19 -66.12 2 3 1 37 395.954 7 ↓
Hi High (pH 8-9.5) 5.38 12.8 -13.71 1 3 0 32 394.946 7 ↓

Analogs

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Popular Name: (3R)-2-benzyl-3-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-4,5,6,7-tetrahydro-3H-isoindol-1-one (3R)-2-benzyl-3-[[(1R,2R,3R)-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) 4.88 12.32 -50.36 2 3 1 37 353.53 4 ↓

Analogs

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Popular Name: (3R)-2-benzyl-3-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-4,5,6,7-tetrahydro-3H-isoindol-1-one (3R)-2-benzyl-3-[[(1R,2R,3S)-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) 4.88 11.99 -51.71 2 3 1 37 353.53 4 ↓

Analogs

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Popular Name: (3R)-2-benzyl-3-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-4,5,6,7-tetrahydro-3H-isoindol-1-one (3R)-2-benzyl-3-[[(1S,2R,3R)-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) 4.88 12.32 -46.6 2 3 1 37 353.53 4 ↓

Analogs

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Popular Name: (3R)-2-benzyl-3-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-4,5,6,7-tetrahydro-3H-isoindol-1-one (3R)-2-benzyl-3-[[(1S,2R,3S)-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) 4.88 12.52 -48 2 3 1 37 353.53 4 ↓

Analogs

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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) 6.08 15.62 -11.86 1 5 0 59 480.608 6 ↓
Mid Mid (pH 6-8) 6.08 17.11 -51.1 2 5 1 63 481.616 6 ↓

Analogs

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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) 6.08 15.7 -14.91 1 5 0 59 480.608 6 ↓
Mid Mid (pH 6-8) 6.08 16.86 -51.89 2 5 1 63 481.616 6 ↓

Analogs

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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) 6.08 15.97 -14.08 1 5 0 59 480.608 6 ↓
Mid Mid (pH 6-8) 6.08 17.12 -50.72 2 5 1 63 481.616 6 ↓

Analogs

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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) 6.08 16.01 -11.39 1 5 0 59 480.608 6 ↓

Analogs

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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) 5.05 11.91 -11.6 1 6 0 68 468.981 9 ↓

Analogs

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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) 5.05 12 -11.97 1 6 0 68 468.981 9 ↓

Analogs

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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) 5.05 12.04 -11.43 1 6 0 68 468.981 9 ↓
Mid Mid (pH 6-8) 5.05 13.19 -49.6 2 6 1 72 469.989 9 ↓

Analogs

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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) 5.05 12.32 -9.99 1 6 0 68 468.981 9 ↓

Analogs

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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) 5.08 12.82 -10.17 1 5 0 59 418.965 9 ↓

Analogs

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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) 5.08 11.59 -14.27 1 5 0 59 418.965 9 ↓

Analogs

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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) 5.08 11.42 -9.19 1 5 0 59 418.965 9 ↓

Analogs

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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) 5.08 11.51 -9.07 1 5 0 59 418.965 9 ↓

Analogs

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Popular Name: (3S)-2-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-(3-morpholinopropylamino)-4,5,6,7-tetrahydro-3H-isoindo (3S)-2-[(1S,2R,3R)-2,3-dimethylc…

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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) 3.63 8.17 -55.71 2 5 1 49 390.592 6 ↓
Hi High (pH 8-9.5) 3.63 7.44 -10.29 1 5 0 45 389.584 6 ↓
Lo Low (pH 4.5-6) 3.63 10.45 -137.23 3 5 2 51 391.6 6 ↓

Analogs

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Popular Name: (3S)-2-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-(3-morpholinopropylamino)-4,5,6,7-tetrahydro-3H-isoindo (3S)-2-[(1S,2R,3S)-2,3-dimethylc…

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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) 3.63 8.12 -56.02 2 5 1 49 390.592 6 ↓
Hi High (pH 8-9.5) 3.63 7.11 -7.17 1 5 0 45 389.584 6 ↓
Lo Low (pH 4.5-6) 3.63 10.39 -135.41 3 5 2 51 391.6 6 ↓

Analogs

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Popular Name: (3S)-2-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(3-morpholinopropylamino)-4,5,6,7-tetrahydro-3H-isoindo (3S)-2-[(1R,2R,3R)-2,3-dimethylc…

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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) 3.63 8.41 -56.72 2 5 1 49 390.592 6 ↓
Hi High (pH 8-9.5) 3.63 7.8 -11.63 1 5 0 45 389.584 6 ↓
Lo Low (pH 4.5-6) 3.63 10.68 -140.11 3 5 2 51 391.6 6 ↓

Analogs

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Popular Name: (3S)-2-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-(3-morpholinopropylamino)-4,5,6,7-tetrahydro-3H-isoindo (3S)-2-[(1R,2R,3S)-2,3-dimethylc…

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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) 3.63 8.75 -57.51 2 5 1 49 390.592 6 ↓
Hi High (pH 8-9.5) 3.63 8.03 -11.43 1 5 0 45 389.584 6 ↓
Lo Low (pH 4.5-6) 3.63 11.01 -141.01 3 5 2 51 391.6 6 ↓

Analogs

9678884
9678884

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Popular Name: (3S)-3-[[(1R,4aS,10aR)-7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylamin (3S)-3-[[(1R,4aS,10aR)-7-isoprop…

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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) 7.58 15.91 -59.49 2 4 1 46 505.767 6 ↓

Analogs

9678884
9678884

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Popular Name: (3S)-3-[[(1R,4aR,10aR)-7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylamin (3S)-3-[[(1R,4aR,10aR)-7-isoprop…

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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) 7.58 15.42 -55.84 2 4 1 46 505.767 6 ↓

Analogs

9678884
9678884

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Popular Name: (3S)-3-[[(1R,4aR,10aS)-7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylamin (3S)-3-[[(1R,4aR,10aS)-7-isoprop…

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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) 7.58 15.9 -57.95 2 4 1 46 505.767 6 ↓

Analogs

9762083
9762083
9762084
9762084

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Popular Name: (3R)-2-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-methoxy-4,5,6,7-tetrahydro-3H-isoindol-1-one (3R)-2-[(1S,2R,3R)-2,3-dimethylc…

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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 7.68 -7.93 0 3 0 30 277.408 2 ↓

Analogs

8952155
8952155
8952156
8952156
8952157
8952157

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Popular Name: (3R)-2-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-hydroxy-4,5,6,7-tetrahydro-3H-isoindol-1-one (3R)-2-[(1S,2R,3R)-2,3-dimethylc…

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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) 3.06 5.92 -12.05 1 3 0 41 263.381 1 ↓

Analogs

36148415
36148415
19808440
19808440
19808442
19808442

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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) 3.69 13.55 -10.18 1 5 0 59 436.527 8 ↓

Analogs

36148410
36148410

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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) 3.69 13.02 -11.69 1 5 0 59 436.527 8 ↓

Analogs

36153422
36153422
23234433
23234433
23234439
23234439

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Popular Name: (3S)-2-[[(2S)-tetrahydrofuran-2-yl]methyl]-3-[[(1S)-tetralin-1-yl]amino]-4,5,6,7-tetrahydro-3H-isoin (3S)-2-[[(2S)-tetrahydrofuran-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) 2.93 10.51 -47.13 2 4 1 46 367.513 4 ↓
Hi High (pH 8-9.5) 2.93 9.3 -12.11 1 4 0 42 366.505 4 ↓

Analogs

36153417
36153417
23234433
23234433
23234439
23234439

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Popular Name: (3R)-2-[[(2S)-tetrahydrofuran-2-yl]methyl]-3-[[(1S)-tetralin-1-yl]amino]-4,5,6,7-tetrahydro-3H-isoin (3R)-2-[[(2S)-tetrahydrofuran-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) 2.93 10.23 -46.83 2 4 1 46 367.513 4 ↓
Hi High (pH 8-9.5) 2.93 8.85 -11.95 1 4 0 42 366.505 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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) 6.18 14.86 -11.2 1 5 0 59 489.015 8 ↓
Mid Mid (pH 6-8) 6.18 16.22 -51.66 2 5 1 63 490.023 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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) 6.18 14.89 -11.72 1 5 0 59 489.015 8 ↓
Mid Mid (pH 6-8) 6.18 16.05 -48.86 2 5 1 63 490.023 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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) 6.18 15.03 -11.04 1 5 0 59 489.015 8 ↓
Mid Mid (pH 6-8) 6.18 16.07 -49.48 2 5 1 63 490.023 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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) 6.18 15.26 -9.61 1 5 0 59 489.015 8 ↓
Mid Mid (pH 6-8) 6.18 16.32 -48.37 2 5 1 63 490.023 8 ↓

Analogs

4549737
4549737

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Popular Name: 2-[2-(4-chlorophenyl)ethyl]-3-(2-furylmethylsulfanyl)-4,5,6,7-tetrahydro-3H-isoindol-1-one 2-[2-(4-chlorophenyl)ethyl]-3-(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) 5.17 0.99 -13.03 0 3 0 33 387.932 6 ↓

Analogs

4549735
4549735

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Popular Name: 2-[2-(4-chlorophenyl)ethyl]-3-(2-furylmethylsulfanyl)-4,5,6,7-tetrahydro-3H-isoindol-1-one 2-[2-(4-chlorophenyl)ethyl]-3-(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) 5.17 1.08 -11.87 0 3 0 33 387.932 6 ↓

Analogs

4550205
4550205

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Popular Name: 2-benzyl-3-hydroxy-4,5,6,7-tetrahydro-3H-isoindol-1-one 2-benzyl-3-hydroxy-4,5,6,7-tetra…

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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) 2.07 -2.58 -11.37 1 3 0 41 243.306 2 ↓

Analogs

4550204
4550204

Draw Identity 99% 90% 80% 70%

Popular Name: 2-benzyl-3-hydroxy-4,5,6,7-tetrahydro-3H-isoindol-1-one 2-benzyl-3-hydroxy-4,5,6,7-tetra…

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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) 2.07 -2.43 -11.66 1 3 0 41 243.306 2 ↓

Parameters Provided:

ring.id = 3134
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 = 3134 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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