UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

34350211
34350211

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Popular Name: 2-phenylimidazo[1,2-a]pyrazin-3-amine 2-phenylimidazo[1,2-a]pyrazin-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) 1.68 5.76 -11.42 2 4 0 56 210.24 1 ↓

Analogs

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Popular Name: 4-Fluoro-benzo[d]isoxazol-3-ylamine 4-Fluoro-benzo[d]isoxazol-3-ylamine

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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) 1.45 2.96 -9.28 2 3 0 52 152.128 0 ↓

Analogs

35510849
35510849

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Popular Name: 7-amino-10-isopropyldibenzo[b,f][1,4]thiazepin-11(10H)-one 7-amino-10-isopropyldibenzo[b,f]…

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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) 3.42 7.32 -10.77 2 3 0 48 284.384 1 ↓

Analogs

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Popular Name: 4-(5-ethyl-1,2,4-oxadiazol-3-yl)aniline 4-(5-ethyl-1,2,4-oxadiazol-3-yl)…

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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) 1.68 2.43 -9.63 2 4 0 65 189.218 2 ↓

Analogs

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Popular Name: 3-(5-ethyl-1,2,4-oxadiazol-3-yl)aniline 3-(5-ethyl-1,2,4-oxadiazol-3-yl)…

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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) 1.65 2.43 -9.15 2 4 0 65 189.218 2 ↓

Analogs

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Popular Name: 3-(5-methyl-1,2,4-oxadiazol-3-yl)aniline 3-(5-methyl-1,2,4-oxadiazol-3-yl…

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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) 1.08 1.7 -8.57 2 4 0 65 175.191 1 ↓

Analogs

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Popular Name: ethyl 11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxylate ethyl 11-oxo-10,11-dihydrodibenz…

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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) 3.64 0.18 -11.19 1 4 0 59 299.351 3 ↓

Analogs

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Popular Name: pyrido[2,3-e]pyrrolo[1,2-a]pyrazin-6(5H)-one pyrido[2,3-e]pyrrolo[1,2-a]pyraz…

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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) 1.18 4.03 -12.46 1 4 0 50 185.186 0 ↓
Mid Mid (pH 6-8) 1.64 2.93 -50.94 0 4 -1 53 184.178 0 ↓

Analogs

3679798
3679798
3679815
3679815
3679817
3679817

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Popular Name: ethyl 3-formyl-1H-indole-2-carboxylate ethyl 3-formyl-1H-indole-2-carbo…

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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) 2.33 1.76 -11.03 1 4 0 59 217.224 4 ↓

Analogs

2381384
2381384

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Popular Name: ethyl 4-formyl-2,5-dimethyl-1H-pyrrole-3-carboxylate ethyl 4-formyl-2,5-dimethyl-1H-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) 1.15 4.89 -9.42 1 4 0 59 195.218 4 ↓

Analogs

3651042
3651042
34590734
34590734

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Popular Name: 5-HYDROXYTRYPTOPHOL 5-HYDROXYTRYPTOPHOL

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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) 1.13 -0.21 -8.39 3 3 0 56 177.203 2 ↓

Analogs

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Popular Name: 2-Amino-6-chloropurine 2-Amino-6-chloropurine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-15-O Plasmodium Falciparum (cluster #15 Of 22), Other Other 10000 0.64 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 10000 0.64 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) 0.43 3.02 -10.14 3 5 0 80 169.575 0 ↓
Hi High (pH 8-9.5) 0.43 2.48 -37.03 2 5 -1 79 168.567 0 ↓

Analogs

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Popular Name: 4-(4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine 4-(4-fluorophenyl)-5,6-dihydro-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) 3.73 8.94 -5.34 1 2 0 17 278.33 1 ↓

Analogs

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Popular Name: 4-(4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine 4-(4-fluorophenyl)-5,6-dihydro-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) 3.73 8.7 -5.23 1 2 0 17 278.33 1 ↓

Analogs

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Popular Name: methyl (5-oxopyrido[2,3-b][1,5]benzothiazepin-6(5H)-yl)acetate methyl (5-oxopyrido[2,3-b][1,5]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) 2.60 7.19 -13.25 0 5 0 61 300.339 3 ↓

Analogs

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Popular Name: ethyl 2-(4-oxo-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl)propanoate ethyl 2-(4-oxo-3,4-dihydro-1,5-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) 1.78 8.8 -10.59 0 4 0 47 279.361 4 ↓

Analogs

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Popular Name: ethyl 2-(4-oxo-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl)propanoate ethyl 2-(4-oxo-3,4-dihydro-1,5-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) 1.78 9.09 -13.77 0 4 0 47 279.361 4 ↓

Analogs

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Popular Name: methyl (2,2-dimethyl-1-oxido-4-oxo-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl)acetate methyl (2,2-dimethyl-1-oxido-4-o…

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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) 0.29 6.17 -22.85 0 5 0 64 295.36 3 ↓

Analogs

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Popular Name: methyl (2,2-dimethyl-1-oxido-4-oxo-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl)acetate methyl (2,2-dimethyl-1-oxido-4-o…

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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) 0.29 6.19 -22.24 0 5 0 64 295.36 3 ↓

Analogs

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Popular Name: methyl (2,2-dimethyl-1,1-dioxido-4-oxo-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl)acetate methyl (2,2-dimethyl-1,1-dioxido…

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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) 0.76 -0.61 -14.98 0 6 0 80 311.359 3 ↓

Analogs

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Popular Name: 6-Chloro-4-iodo-3-methoxypyridazine 6-Chloro-4-iodo-3-methoxypyridazine

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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) 2.62 1.46 -3.6 0 3 0 35 270.457 1 ↓

Analogs

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Popular Name: 1-Chloro-4-(4-pyridinylmethyl)phthalazine 1-Chloro-4-(4-pyridinylmethyl)ph…

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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) 3.45 0.5 -12.57 0 3 0 38 255.708 2 ↓

Analogs

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Popular Name: 6-Bromo-2,3,4,9-tetrahydro-beta-carbolin-1-one 6-Bromo-2,3,4,9-tetrahydro-beta-…

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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) 2.35 -3.61 -8.8 2 3 0 44 265.11 0 ↓

Analogs

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Popular Name: Furo[3,2-c]pyridin-4(5H)-one Furo[3,2-c]pyridin-4(5H)-one

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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 1.77 -14.99 1 3 0 46 135.122 0 ↓

Analogs

33949507
33949507

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Popular Name: butyl 2-aminoacetate hydrochloride butyl 2-aminoacetate hydrochloride

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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) 0.42 1.76 -5.34 2 3 0 52 131.175 5 ↓

Analogs

32220527
32220527

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Popular Name: 3-ethoxyquinoxalin-2(1H)-one 3-ethoxyquinoxalin-2(1H)-one

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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 1.83 -10.42 1 4 0 55 190.202 2 ↓

Analogs

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Popular Name: methyl 6H-thieno[2,3-b]pyrrole-5-carboxylate methyl 6H-thieno[2,3-b]pyrrole-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) 1.99 4.16 -6.29 1 3 0 42 181.216 2 ↓

Analogs

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Popular Name: ethyl 6H-thieno[2,3-b]pyrrole-5-carboxylate ethyl 6H-thieno[2,3-b]pyrrole-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) 2.37 0.23 -5.97 1 3 0 42 195.243 3 ↓

Analogs

21629572
21629572

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Popular Name: 3-(4-chlorophenyl)-N-cyclopropyl-1,2,4-oxadiazol-5-amine 3-(4-chlorophenyl)-N-cyclopropyl…

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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 4.71 -6.57 1 4 0 51 235.674 3 ↓

Analogs

36466748
36466748

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Popular Name: Methyl 1-oxo-1,2-dihydroisoquinoline-4-carboxylate Methyl 1-oxo-1,2-dihydroisoquino…

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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) 1.31 4.38 -9.29 1 4 0 59 203.197 2 ↓

Analogs

34645947
34645947

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Popular Name: [4-amino-2-(ethylthio)pyrimidin-5-yl](4,5-difluoro-2-methoxyphenyl)methanone [4-amino-2-(ethylthio)pyrimidin-…

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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) 3.15 6.87 -9.64 2 5 0 78 325.34 5 ↓

Analogs

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Popular Name: 5-[(4-methylpiperidin-1-yl)sulfonyl]-1H-indole-2,3-dione 5-[(4-methylpiperidin-1-yl)sulfo…

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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) 1.27 -5.18 -13.7 1 6 0 87 308.359 2 ↓

Analogs

34964548
34964548
34964550
34964550
37009806
37009806
39643139
39643139

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Popular Name: N-Methyl-4-(trifluoromethoxy)aniline N-Methyl-4-(trifluoromethoxy)ani…

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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) 2.76 1.03 -3.22 1 2 0 21 191.152 3 ↓

Analogs

34978350
34978350
39238649
39238649

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Popular Name: N,2,3-trimethylaniline N,2,3-trimethylaniline

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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 4.75 -3.72 1 1 0 12 135.21 1 ↓

Analogs

5996550
5996550

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Popular Name: N-methyl-N-(2,4,5-trifluorophenyl)amine N-methyl-N-(2,4,5-trifluoropheny…

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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) 2.14 3.5 -3.32 1 1 0 12 161.126 1 ↓

Analogs

21786652
21786652
21789914
21789914
21795454
21795454
21795458
21795458
21812716
21812716

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Popular Name: N-[2-chloro-5-(trifluoromethyl)phenyl]-N-ethylamine N-[2-chloro-5-(trifluoromethyl)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) 3.67 5.72 -2.27 1 1 0 12 223.625 3 ↓

Analogs

37056273
37056273
37056497
37056497
37056500
37056500

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Popular Name: N-(4-chloro-2-fluorophenyl)-N-ethylamine N-(4-chloro-2-fluorophenyl)-N-et…

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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 4.71 -2.63 1 1 0 12 173.618 2 ↓

Analogs

34957400
34957400

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Popular Name: N-(2,5-difluorophenyl)-N-ethylamine N-(2,5-difluorophenyl)-N-ethylamine

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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) 2.43 4.26 -2.73 1 1 0 12 157.163 2 ↓

Analogs

32006254
32006254

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Popular Name: N-ethyl-2,4-dimethylaniline N-ethyl-2,4-dimethylaniline

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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 5.55 -3.09 1 1 0 12 149.237 2 ↓

Analogs

21787052
21787052
21787056
21787056
21794415
21794415
21794418
21794418
21798918
21798918

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Popular Name: N-(2-isopropylphenyl)-N-propylamine N-(2-isopropylphenyl)-N-propylamine

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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) 3.67 6.9 -2.51 1 1 0 12 177.291 4 ↓

Analogs

21804074
21804074
21814313
21814313
34335446
34335446
34381987
34381987
39643139
39643139

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Popular Name: 4-(Trifluoromethoxy)ethylaminobenzene 4-(Trifluoromethoxy)ethylaminobe…

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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) 3.14 1.14 -2.83 1 2 0 21 205.179 4 ↓

Analogs

21819491
21819491
32009109
32009109
32009111
32009111
34958961
34958961
36678188
36678188

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Popular Name: N-(5-chloro-2-methylphenyl)-N-propylamine N-(5-chloro-2-methylphenyl)-N-pr…

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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) 3.73 6.13 -3.23 1 1 0 12 183.682 3 ↓

Analogs

32007038
32007038
32007068
32007068
32008507
32008507
34590366
34590366
34978355
34978355

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Popular Name: N-(2-methylphenyl)-N-propylamine N-(2-methylphenyl)-N-propylamine

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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) 3.07 5.63 -2.88 1 1 0 12 149.237 3 ↓

Analogs

21787379
21787379
21801865
21801865
21804528
21804528
32007335
32007335
32007337
32007337

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Popular Name: N-(2,5-dimethylphenyl)-N-propylamine N-(2,5-dimethylphenyl)-N-propyla…

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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) 3.50 0.55 -2.57 1 1 0 12 163.264 3 ↓

Analogs

21793385
21793385
21800368
21800368
21800371
21800371
21810153
21810153
34957553
34957553

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Popular Name: N-(2,4-difluorophenyl)-N-propylamine N-(2,4-difluorophenyl)-N-propyla…

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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 5 -2.87 1 1 0 12 171.19 3 ↓

Analogs

32008156
32008156
32008158
32008158
37098868
37098868

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Popular Name: N-isobutyl-N-(4-methylphenyl)amine N-isobutyl-N-(4-methylphenyl)amine

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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) 3.37 6.24 -2.56 1 1 0 12 163.264 3 ↓

Analogs

21786347
21786347
21786350
21786350
21786353
21786353
21786357
21786357
21788888
21788888

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Popular Name: N-(4-ethylphenyl)-N-isobutylamine N-(4-ethylphenyl)-N-isobutylamine

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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) 3.83 7.01 -2.38 1 1 0 12 177.291 4 ↓

Analogs

21810153
21810153
26516031
26516031
26516082
26516082
36677316
36677316
36677317
36677317

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Popular Name: N-(2,5-difluorophenyl)-N-isobutylamine N-(2,5-difluorophenyl)-N-isobuty…

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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) 3.17 5.73 -2.3 1 1 0 12 185.217 3 ↓

Analogs

21804193
21804193
36668973
36668973
36668975
36668975
36984302
36984302
36984303
36984303

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Popular Name: N-(5-fluoro-2-methylphenyl)-N-isobutylamine N-(5-fluoro-2-methylphenyl)-N-is…

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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) 3.46 6.42 -3.78 1 1 0 12 181.254 3 ↓

Analogs

21810153
21810153
32007103
32007103
32007681
32007681
36677328
36677328
36677329
36677329

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Popular Name: N-(3,4-difluorophenyl)-N-isobutylamine N-(3,4-difluorophenyl)-N-isobuty…

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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) 3.17 5.69 -4.69 1 1 0 12 185.217 3 ↓

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catalog.name = cdivbb-v
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