UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

4611316
4611316

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Popular Name: Adrafinil Adrafinil

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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) 1.28 4.89 -24.55 2 4 0 66 289.356 5 ↓
Hi High (pH 8-9.5) 1.28 5.63 -61.69 1 4 -1 69 288.348 5 ↓

Analogs

2020048
2020048

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Popular Name: AMINOPENTAMIDE SULFATE AMINOPENTAMIDE SULFATE

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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) 2.94 0.89 -37.97 3 3 1 47 297.422 6 ↓
Hi High (pH 8-9.5) 0.89 2.55 -38.03 3 1 1 28 110.18 0 ↓

Analogs

1668588
1668588

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Popular Name: Bromodiphenhydramine Bromodiphenhydramine

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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) 4.31 1.62 -36.11 1 2 1 13 335.265 6 ↓

Analogs

2034754
2034754

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Popular Name: Chlorphenoxamine Chlorphenoxamine

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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) 4.00 2.74 -36.63 1 2 1 13 304.841 6 ↓

Analogs

34220986
34220986
34220987
34220987
34220988
34220988

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Popular Name: INN) INN)

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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) 3.54 0.48 -38.06 2 2 1 24 290.814 5 ↓

Analogs

5442097
5442097

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Popular Name: Drobuline Drobuline

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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) 3.59 -1.2 -37.93 3 2 1 36 284.423 7 ↓

Analogs

2019398
2019398

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Popular Name: LS-67945 LS-67945

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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) 4.14 2.13 -36.69 1 2 1 13 349.292 6 ↓

Analogs

1846331
1846331

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Popular Name: fibrate fibrate

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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) 3.65 -0.6 -49.48 1 4 -1 69 319.764 5 ↓

Analogs

1999304
1999304
5648020
5648020

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Popular Name: INN) INN)

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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 0.55 -6.43 1 3 0 38 258.317 4 ↓

Analogs

2002424
2002424

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Popular Name: Flumecinol Flumecinol

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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) 4.05 2.37 -4.52 1 1 0 20 280.289 4 ↓

Analogs

33827951
33827951
33827953
33827953
33827955
33827955

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Popular Name: MI) MI)

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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) 4.37 2.93 -31.62 1 2 1 13 318.868 6 ↓

Analogs

5764844
5764844

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Popular Name: INN INN

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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) 3.56 2.45 -36.28 1 3 1 22 286.395 7 ↓

Analogs

155269
155269
2562311
2562311
15020076
15020076

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Popular Name: Orphenadrine citrate Orphenadrine citrate

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 851 0.42 Binding ≤ 10μM
NMD3A-3-E Glutamate [NMDA] Receptor Subunit 3A (cluster #3 Of 6), Eukaryotic Eukaryotes 6000 0.37 Binding ≤ 10μM
NMD3B-3-E Glutamate [NMDA] Receptor Subunit 3B (cluster #3 Of 6), Eukaryotic Eukaryotes 6000 0.37 Binding ≤ 10μM
NMDE1-2-E Glutamate [NMDA] Receptor Subunit Epsilon 1 (cluster #2 Of 5), Eukaryotic Eukaryotes 6000 0.37 Binding ≤ 10μM
NMDE2-1-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 6000 0.37 Binding ≤ 10μM
NMDE3-1-E Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #1 Of 4), Eukaryotic Eukaryotes 6000 0.37 Binding ≤ 10μM
NMDE4-3-E Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #3 Of 6), Eukaryotic Eukaryotes 6000 0.37 Binding ≤ 10μM
NMDZ1-2-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #2 Of 6), Eukaryotic Eukaryotes 6000 0.37 Binding ≤ 10μM
Z50425-9-O Plasmodium Falciparum (cluster #9 Of 22), Other Other 631 0.43 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KCNH2_HUMAN Q12809 HERG, Human 851.138038 0.42 Binding ≤ 1μM
NMDZ1_HUMAN Q05586 Glutamate (NMDA) Receptor Subunit Zeta 1, Human 6000 0.37 Binding ≤ 10μM
NMD3A_HUMAN Q8TCU5 Glutamate [NMDA] Receptor Subunit 3A, Human 6000 0.37 Binding ≤ 10μM
NMD3B_HUMAN O60391 Glutamate [NMDA] Receptor Subunit 3B, Human 6000 0.37 Binding ≤ 10μM
NMDE1_HUMAN Q12879 Glutamate [NMDA] Receptor Subunit Epsilon 1, Human 6000 0.37 Binding ≤ 10μM
NMDE2_HUMAN Q13224 Glutamate [NMDA] Receptor Subunit Epsilon 2, Human 6000 0.37 Binding ≤ 10μM
NMDE3_HUMAN Q14957 Glutamate [NMDA] Receptor Subunit Epsilon 3, Human 6000 0.37 Binding ≤ 10μM
NMDE4_HUMAN O15399 Glutamate [NMDA] Receptor Subunit Epsilon 4, Human 6000 0.37 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 851.138038 0.42 Binding ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 2511.88643 0.39 Functional ≤ 10μM

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) 3.90 10.89 -34.42 1 2 1 14 270.396 6 ↓

Analogs

41922867
41922867

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Popular Name: 2-hydroxy-2,2-bis(4-methoxyphenyl)-acetic 2-hydroxy-2,2-bis(4-methoxypheny…

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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) 1.66 0.08 -51.74 1 5 -1 78 287.291 5 ↓

Analogs

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Popular Name: allylcarbamoylcarbamoylmethyl allylcarbamoylcarbamoylmethyl

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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) 2.73 0.57 -19.38 2 6 0 84 366.417 9 ↓

Analogs

5779865
5779865

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Popular Name: 1-(methylcarbamoylcarbamoyl)ethyl 1-(methylcarbamoylcarbamoyl)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) 2.45 0.38 -20.31 2 6 0 84 354.406 7 ↓

Analogs

5779864
5779864

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Popular Name: 1-(methylcarbamoylcarbamoyl)ethyl 1-(methylcarbamoylcarbamoyl)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) 2.45 0.32 -20.23 2 6 0 84 354.406 7 ↓

Analogs

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Popular Name: isobutylcarbamoylcarbamoylmethyl isobutylcarbamoylcarbamoylmethyl

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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) 3.21 0.71 -19.4 2 6 0 84 382.46 9 ↓

Analogs

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Popular Name: propylcarbamoylcarbamoylmethyl propylcarbamoylcarbamoylmethyl

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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) 2.96 0.21 -19.72 2 6 0 84 368.433 9 ↓

Analogs

5779875
5779875

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Popular Name: (1-allophanoyl-2-methyl-propyl) (1-allophanoyl-2-methyl-propyl)

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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) 2.82 -0.38 -19.3 3 6 0 98 368.433 8 ↓

Analogs

5779874
5779874

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Popular Name: (1-allophanoyl-2-methyl-propyl) (1-allophanoyl-2-methyl-propyl)

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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) 2.82 -0.39 -17.37 3 6 0 98 368.433 8 ↓

Analogs

1597443
1597443

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Popular Name: [(4-chlorophenyl)-phenyl-methyl] [(4-chlorophenyl)-phenyl-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) 4.60 2.89 -6.5 0 2 0 26 274.747 5 ↓

Analogs

70516259
70516259
70516260
70516260

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Popular Name: N-[2-(4-benzylphenoxy)ethyl]ethanamine N-[2-(4-benzylphenoxy)ethyl]etha…

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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 0.49 -38.25 2 2 1 25 256.369 7 ↓

Analogs

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Popular Name: (1R)-1-phenyl-1-[3-(trifluoromethoxy)phenyl]ethanol (1R)-1-phenyl-1-[3-(trifluoromet…

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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 6.07 -4.87 1 2 0 29 282.261 4 ↓

Analogs

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Popular Name: (1S)-1-phenyl-1-[3-(trifluoromethoxy)phenyl]ethanol (1S)-1-phenyl-1-[3-(trifluoromet…

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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 6.09 -4.56 1 2 0 29 282.261 4 ↓

Analogs

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Popular Name: (1S)-1-(p-tolyl)-1-[3-(trifluoromethoxy)phenyl]ethanol (1S)-1-(p-tolyl)-1-[3-(trifluoro…

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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) 4.08 6.77 -4.58 1 2 0 29 296.288 4 ↓

Analogs

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Popular Name: (1R)-1-(p-tolyl)-1-[3-(trifluoromethoxy)phenyl]ethanol (1R)-1-(p-tolyl)-1-[3-(trifluoro…

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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) 4.08 6.75 -4.84 1 2 0 29 296.288 4 ↓

Analogs

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Popular Name: (1R)-1-(o-tolyl)-1-[3-(trifluoromethoxy)phenyl]ethanol (1R)-1-(o-tolyl)-1-[3-(trifluoro…

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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) 4.03 6.49 -3.55 1 2 0 29 296.288 4 ↓

Analogs

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Popular Name: (1S)-1-(o-tolyl)-1-[3-(trifluoromethoxy)phenyl]ethanol (1S)-1-(o-tolyl)-1-[3-(trifluoro…

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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) 4.03 6.64 -3.74 1 2 0 29 296.288 4 ↓

Analogs

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Popular Name: (1R)-1-(4-fluorophenyl)-1-[3-(trifluoromethoxy)phenyl]ethanol (1R)-1-(4-fluorophenyl)-1-[3-(tr…

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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) 3.79 6.14 -5.83 1 2 0 29 300.251 4 ↓

Analogs

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Popular Name: (1S)-1-(4-fluorophenyl)-1-[3-(trifluoromethoxy)phenyl]ethanol (1S)-1-(4-fluorophenyl)-1-[3-(tr…

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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) 3.79 6.15 -5.83 1 2 0 29 300.251 4 ↓

Analogs

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Popular Name: (1R)-1-(3-fluorophenyl)-1-[3-(trifluoromethoxy)phenyl]ethanol (1R)-1-(3-fluorophenyl)-1-[3-(tr…

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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 6.14 -6.51 1 2 0 29 300.251 4 ↓

Analogs

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Popular Name: (1S)-1-(3-fluorophenyl)-1-[3-(trifluoromethoxy)phenyl]ethanol (1S)-1-(3-fluorophenyl)-1-[3-(tr…

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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 6.15 -6.53 1 2 0 29 300.251 4 ↓

Analogs

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Popular Name: (1R)-1-(2-fluorophenyl)-1-[3-(trifluoromethoxy)phenyl]ethanol (1R)-1-(2-fluorophenyl)-1-[3-(tr…

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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) 3.74 6.04 -6.11 1 2 0 29 300.251 4 ↓

Analogs

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Popular Name: (1S)-1-(2-fluorophenyl)-1-[3-(trifluoromethoxy)phenyl]ethanol (1S)-1-(2-fluorophenyl)-1-[3-(tr…

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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) 3.74 6.04 -4.75 1 2 0 29 300.251 4 ↓

Analogs

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Popular Name: (1R)-1-(4-chlorophenyl)-1-[3-(trifluoromethoxy)phenyl]ethanol (1R)-1-(4-chlorophenyl)-1-[3-(tr…

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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) 4.30 6.59 -5.21 1 2 0 29 316.706 4 ↓

Analogs

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Popular Name: (1S)-1-(4-chlorophenyl)-1-[3-(trifluoromethoxy)phenyl]ethanol (1S)-1-(4-chlorophenyl)-1-[3-(tr…

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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) 4.30 6.6 -5.19 1 2 0 29 316.706 4 ↓

Analogs

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Popular Name: (1R)-1-(3-chlorophenyl)-1-[3-(trifluoromethoxy)phenyl]ethanol (1R)-1-(3-chlorophenyl)-1-[3-(tr…

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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) 4.28 6.58 -5.77 1 2 0 29 316.706 4 ↓

Analogs

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Popular Name: (1S)-1-(3-chlorophenyl)-1-[3-(trifluoromethoxy)phenyl]ethanol (1S)-1-(3-chlorophenyl)-1-[3-(tr…

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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) 4.28 6.59 -5.76 1 2 0 29 316.706 4 ↓

Analogs

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Popular Name: (1R)-1-(2-chlorophenyl)-1-[3-(trifluoromethoxy)phenyl]ethanol (1R)-1-(2-chlorophenyl)-1-[3-(tr…

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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) 4.26 6.48 -4.08 1 2 0 29 316.706 4 ↓

Analogs

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Popular Name: (1S)-1-(2-chlorophenyl)-1-[3-(trifluoromethoxy)phenyl]ethanol (1S)-1-(2-chlorophenyl)-1-[3-(tr…

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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) 4.26 6.13 -4.32 1 2 0 29 316.706 4 ↓

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Popular Name: (1R)-1-(4-bromophenyl)-1-[3-(trifluoromethoxy)phenyl]ethanol (1R)-1-(4-bromophenyl)-1-[3-(tri…

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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) 4.43 6.7 -5.16 1 2 0 29 361.157 4 ↓

Analogs

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Popular Name: (1S)-1-(4-bromophenyl)-1-[3-(trifluoromethoxy)phenyl]ethanol (1S)-1-(4-bromophenyl)-1-[3-(tri…

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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) 4.43 6.7 -5.18 1 2 0 29 361.157 4 ↓

Analogs

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Popular Name: (1R)-1-(3-bromophenyl)-1-[3-(trifluoromethoxy)phenyl]ethanol (1R)-1-(3-bromophenyl)-1-[3-(tri…

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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) 4.41 6.69 -5.72 1 2 0 29 361.157 4 ↓

Analogs

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Popular Name: (1S)-1-(3-bromophenyl)-1-[3-(trifluoromethoxy)phenyl]ethanol (1S)-1-(3-bromophenyl)-1-[3-(tri…

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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) 4.41 6.69 -5.68 1 2 0 29 361.157 4 ↓

Analogs

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Popular Name: (1R)-1-(2-bromophenyl)-1-[3-(trifluoromethoxy)phenyl]ethanol (1R)-1-(2-bromophenyl)-1-[3-(tri…

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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) 4.39 6.52 -4.71 1 2 0 29 361.157 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(2-bromophenyl)-1-[3-(trifluoromethoxy)phenyl]ethanol (1S)-1-(2-bromophenyl)-1-[3-(tri…

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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) 4.39 6.53 -4.76 1 2 0 29 361.157 4 ↓

Analogs

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Popular Name: (1R)-1-phenyl-1-[3-(trifluoromethoxy)phenyl]propan-1-ol (1R)-1-phenyl-1-[3-(trifluoromet…

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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) 4.13 6.71 -4.98 1 2 0 29 296.288 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-phenyl-1-[3-(trifluoromethoxy)phenyl]propan-1-ol (1S)-1-phenyl-1-[3-(trifluoromet…

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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) 4.13 6.71 -4.93 1 2 0 29 296.288 5 ↓

Analogs

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Popular Name: (1R)-1-phenyl-1-[3-(trifluoromethoxy)phenyl]ethanamine (1R)-1-phenyl-1-[3-(trifluoromet…

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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) 4.29 6.41 -45.83 3 2 1 37 282.285 4 ↓
Mid Mid (pH 6-8) 4.29 6.17 -3.74 2 2 0 35 281.277 4 ↓

Parameters Provided:

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Structural Results Found: (before additional filtering)

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