UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N*1*-Methyl-N*1*-(1-methyl-piperidin-4-yl)-ethane-1,2-diamine N*1*-Methyl-N*1*-(1-methyl-piper…

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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) -0.43 1.24 -86.96 4 3 2 35 173.304 3 ↓
Hi High (pH 8-9.5) -0.43 1.31 -113.76 4 3 2 35 173.304 3 ↓
Hi High (pH 8-9.5) -0.43 0.91 -32.05 3 3 1 34 172.296 3 ↓

Analogs

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Popular Name: 2-(2-methyl-1H-imidazol-1-yl)propanoic acid 2-(2-methyl-1H-imidazol-1-yl)pro…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.31 4.13 -43.63 0 4 -1 58 153.161 2 ↓
Mid Mid (pH 6-8) -0.31 4.59 -41.42 1 4 0 59 154.169 2 ↓

Analogs

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Popular Name: 2-(2-methyl-1H-imidazol-1-yl)propanoic acid 2-(2-methyl-1H-imidazol-1-yl)pro…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.31 4.14 -43.67 0 4 -1 58 153.161 2 ↓
Mid Mid (pH 6-8) -0.31 4.6 -41.36 1 4 0 59 154.169 2 ↓

Analogs

40174735
40174735
41671765
41671765
41671768
41671768

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Popular Name: 2-(2-ethyl-1H-imidazol-1-yl)propanoic acid 2-(2-ethyl-1H-imidazol-1-yl)prop…

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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) 0.26 4.75 -43.58 0 4 -1 58 167.188 3 ↓
Mid Mid (pH 6-8) 0.26 5.21 -40.28 1 4 0 59 168.196 3 ↓

Analogs

40174735
40174735
41671765
41671765
41671768
41671768

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Popular Name: 2-(2-ethyl-1H-imidazol-1-yl)propanoic acid 2-(2-ethyl-1H-imidazol-1-yl)prop…

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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) 0.26 4.75 -44.1 0 4 -1 58 167.188 3 ↓
Mid Mid (pH 6-8) 0.26 5.21 -41.51 1 4 0 59 168.196 3 ↓

Analogs

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Popular Name: 4-(2-methyl-1H-imidazol-1-yl)butanoic acid 4-(2-methyl-1H-imidazol-1-yl)but…

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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) -0.13 6.48 -51.31 1 4 0 59 168.196 4 ↓
Mid Mid (pH 6-8) -0.13 6 -46.62 0 4 -1 58 167.188 4 ↓

Analogs

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Popular Name: 4-(1H-pyrazol-3-yl)pyridine 4-(1H-pyrazol-3-yl)pyridine

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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) 0.70 2.77 -8.24 1 3 0 42 145.165 1 ↓
Ref Reference (pH 7) 0.70 2.69 -6.62 1 3 0 42 145.165 1 ↓
Lo Low (pH 4.5-6) 0.70 3.02 -35.36 2 3 1 43 146.173 1 ↓

Analogs

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Popular Name: THI THI

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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) -2.56 -7.47 -12.54 5 7 0 127 230.22 5 ↓
Ref Reference (pH 7) -2.56 -7.52 -12.27 5 7 0 127 230.22 5 ↓
Mid Mid (pH 6-8) -2.56 -7.11 -42.49 6 7 1 128 231.228 5 ↓

Analogs

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Popular Name: GlyH-101 GlyH-101

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CFTR-1-E Cystic Fibrosis Transmembrane Conductance Regulator (cluster #1 Of 2), Eukaryotic Eukaryotes 5000 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CFTR_HUMAN P13569 Cystic Fibrosis Transmembrane Conductance Regulator, Human 5000 0.27 Binding ≤ 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) 5.02 4.26 -16.77 4 6 0 94 493.155 5 ↓
Hi High (pH 8-9.5) 5.02 5.8 -119.56 2 6 -2 100 491.139 5 ↓
Mid Mid (pH 6-8) 5.02 5.03 -51.42 3 6 -1 97 492.147 5 ↓

Analogs

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Popular Name:

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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

Analogs

34619021
34619021

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Popular Name: 1-(2-phenylvinyl)-4-(trifluoromethyl)benzene 1-(2-phenylvinyl)-4-(trifluorome…

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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) 5.39 10.34 -4.12 0 0 0 0 248.247 3 ↓

Analogs

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Popular Name: N-(2-Formyl-4-nitro-phenyl)-4-methyl-benzenesulfonamide N-(2-Formyl-4-nitro-phenyl)-4-me…

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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 5.54 -13.94 1 7 0 109 320.326 5 ↓
Hi High (pH 8-9.5) 2.83 5.63 -30.91 0 7 -1 111 319.318 5 ↓

Analogs

32188531
32188531

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Popular Name: 2-Phenyloxazole-5-carboxylic acid 2-Phenyloxazole-5-carboxylic acid

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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) 1.96 4.02 -47.88 0 4 -1 66 188.162 2 ↓

Analogs

34628358
34628358

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Popular Name: 4-Formyl-3-hydroxybenzonitrile 4-Formyl-3-hydroxybenzonitrile

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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) 1.40 4.22 -45.67 0 3 -1 64 146.125 1 ↓
Mid Mid (pH 6-8) 1.40 3.18 -13.15 1 3 0 61 147.133 1 ↓

Analogs

4521036
4521036
32271002
32271002
34853719
34853719

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Popular Name: N,N-diethyl-4-[2-(4-nitrophenyl)vinyl]aniline N,N-diethyl-4-[2-(4-nitrophenyl)…

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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) 5.31 12.44 -71.81 1 4 0 50 297.378 6 ↓

Analogs

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Popular Name: 1-Isopropyl-4-(2-phenylvinyl)benzene 1-Isopropyl-4-(2-phenylvinyl)ben…

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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) 6.01 11.26 -3.29 0 0 0 0 222.331 3 ↓

Analogs

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Popular Name: 3,3'-Bipyridin-5-ol 3,3'-Bipyridin-5-ol

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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) 1.52 2.75 -26.01 1 3 0 50 172.187 1 ↓
Mid Mid (pH 6-8) 1.52 1.51 -7.45 1 3 0 46 172.187 1 ↓

Analogs

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Popular Name: 5-Bromo-1,2,3,4-tetrahydronaphthalene 5-Bromo-1,2,3,4-tetrahydronaphth…

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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) 3.91 7.5 -2.24 0 0 0 0 211.102 0 ↓

Analogs

31891173
31891173

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Popular Name: 4-(4-nitrophenyl)-1H-imidazole 4-(4-nitrophenyl)-1H-imidazole

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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) 1.56 6.44 -11.66 1 5 0 75 189.174 2 ↓
Ref Reference (pH 7) 1.56 6.39 -10.34 1 5 0 75 189.174 2 ↓
Lo Low (pH 4.5-6) 1.56 6.9 -49.08 2 5 1 76 190.182 2 ↓

Analogs

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Popular Name: 4-bromo-5-nitro-1H-imidazole 4-bromo-5-nitro-1H-imidazole

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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) 0.94 4.15 -14.98 1 5 0 75 191.972 1 ↓
Hi High (pH 8-9.5) 0.94 3.69 -28.94 0 5 -1 73 190.964 1 ↓
Mid Mid (pH 6-8) 0.94 4.65 -45.43 2 5 1 76 192.98 1 ↓

Analogs

39937905
39937905

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Popular Name: 6-Methyl-2-methylsulfanyl-5-piperidin-1-ylmethyl-pyrimidin-4-ol 6-Methyl-2-methylsulfanyl-5-pipe…

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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) 2.01 5.88 -31.92 2 4 1 50 254.379 3 ↓
Hi High (pH 8-9.5) 2.47 1.82 -46.72 0 4 -1 52 252.363 3 ↓
Lo Low (pH 4.5-6) 2.01 6.34 -88.84 3 4 2 51 255.387 3 ↓

Analogs

31502530
31502530

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Popular Name: Anilino(imino)methanesulfinic acid Anilino(imino)methanesulfinic acid

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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) -0.89 -0.58 -22.22 3 4 0 73 184.22 3 ↓
Hi High (pH 8-9.5) -0.89 -0.51 -17.31 3 4 0 73 184.22 3 ↓
Hi High (pH 8-9.5) -1.02 -1.21 -19.77 3 4 0 76 184.22 2 ↓

Analogs

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Popular Name: (Z)-anilino(phenylimino)methanesulfinic acid (Z)-anilino(phenylimino)methanes…

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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) 1.05 3.22 -12.63 2 4 0 62 260.318 4 ↓
Mid Mid (pH 6-8) 1.05 3.81 -40.89 3 4 1 63 261.326 4 ↓
Lo Low (pH 4.5-6) 1.05 3.52 -32.71 3 4 1 63 261.326 4 ↓

Analogs

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Popular Name: 5-(1H-pyrazol-5-yl)thiophene-2-carbaldehyde 5-(1H-pyrazol-5-yl)thiophene-2-c…

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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) 1.80 3.49 -9.58 1 3 0 46 178.216 2 ↓
Ref Reference (pH 7) 1.80 3.52 -10.93 1 3 0 46 178.216 2 ↓

Analogs

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Popular Name: 5-(1H-pyrazol-5-yl)-2-furaldehyde 5-(1H-pyrazol-5-yl)-2-furaldehyde

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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 3.07 -12.54 1 4 0 59 162.148 2 ↓
Ref Reference (pH 7) 1.16 3.1 -13.88 1 4 0 59 162.148 2 ↓

Analogs

5817987
5817987

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Popular Name: 2-(1H-imidazol-1-yl)propanoic acid 2-(1H-imidazol-1-yl)propanoic acid

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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) -0.40 4.05 -43.1 0 4 -1 58 139.134 2 ↓
Mid Mid (pH 6-8) -0.40 4.55 -39.04 1 4 0 59 140.142 2 ↓

Analogs

41681629
41681629
41681630
41681630
36787565
36787565
36787566
36787566
36789299
36789299

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Popular Name: (S)-2-Phenyl-1-pyrrolidin-1-ylmethyl-ethylamine (S)-2-Phenyl-1-pyrrolidin-1-ylme…

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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) 1.41 6.38 -31.32 3 2 1 30 205.325 4 ↓
Mid Mid (pH 6-8) 1.41 6.78 -121.55 4 2 2 32 206.333 4 ↓

Analogs

34993528
34993528
22073588
22073588

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Popular Name: N-benzyl-1-(1-pyrrolidinyl)-2-propanamine N-benzyl-1-(1-pyrrolidinyl)-2-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) 2.26 5.33 -32.15 2 2 1 20 219.352 5 ↓
Mid Mid (pH 6-8) 2.26 8.69 -32.02 2 2 1 16 219.352 5 ↓
Lo Low (pH 4.5-6) 2.26 8.71 -112.02 3 2 2 21 220.36 5 ↓

Analogs

22073590
22073590
34993528
34993528

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Popular Name: N-benzyl-1-(1-pyrrolidinyl)-2-propanamine N-benzyl-1-(1-pyrrolidinyl)-2-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) 2.26 6.61 -34.75 2 2 1 20 219.352 5 ↓
Mid Mid (pH 6-8) 2.26 7.34 -34.48 2 2 1 16 219.352 5 ↓
Lo Low (pH 4.5-6) 2.26 8.63 -117.32 3 2 2 21 220.36 5 ↓

Analogs

41681629
41681629
41681630
41681630
42781673
42781673
42781674
42781674
36787565
36787565

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Popular Name: N1,N1-diethyl-3-phenyl-1,2-propanediamine N1,N1-diethyl-3-phenyl-1,2-propa…

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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) 1.76 6.66 -34.67 3 2 1 30 207.341 6 ↓
Mid Mid (pH 6-8) 1.76 6.97 -118.77 4 2 2 32 208.349 6 ↓

Analogs

45689840
45689840
45689843
45689843
22073584
22073584

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Popular Name: N2-benzyl-N1,N1-diethyl-1,2-propanediamine N2-benzyl-N1,N1-diethyl-1,2-prop…

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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) 2.61 7.03 -34.49 2 2 1 20 221.368 7 ↓
Mid Mid (pH 6-8) 2.61 7.45 -33.61 2 2 1 16 221.368 7 ↓
Lo Low (pH 4.5-6) 2.61 8.73 -115.54 3 2 2 21 222.376 7 ↓

Analogs

22073586
22073586
40165688
40165688
40165689
40165689
45689840
45689840
45689843
45689843

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Popular Name: N2-benzyl-N1,N1-diethyl-1,2-propanediamine N2-benzyl-N1,N1-diethyl-1,2-prop…

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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) 2.61 7.38 -34.2 2 2 1 20 221.368 7 ↓
Mid Mid (pH 6-8) 2.61 7.93 -29.52 2 2 1 16 221.368 7 ↓
Lo Low (pH 4.5-6) 2.61 9.01 -113.34 3 2 2 21 222.376 7 ↓

Analogs

34588077
34588077
34588078
34588078
37078647
37078647
37078648
37078648
37094602
37094602

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Popular Name: (2-aminopropyl)diethylamine (2-aminopropyl)diethylamine

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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) 0.30 2.46 -20.22 2 2 0 28 130.235 4 ↓
Mid Mid (pH 6-8) 0.30 3.04 -113.44 4 2 2 32 132.251 4 ↓
Mid Mid (pH 6-8) 0.30 2.75 -26.97 3 2 1 30 131.243 4 ↓

Analogs

34588077
34588077
34588078
34588078
37078647
37078647
37078648
37078648
37094602
37094602

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Popular Name: (2-aminopropyl)diethylamine (2-aminopropyl)diethylamine

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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) 0.30 2.72 -17.85 2 2 0 28 130.235 4 ↓
Mid Mid (pH 6-8) 0.30 3.02 -113.47 4 2 2 32 132.251 4 ↓
Mid Mid (pH 6-8) 0.30 2.78 -28.5 3 2 1 30 131.243 4 ↓

Analogs

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Popular Name: 1-(Dimethylamino)isopropylamine 1-(Dimethylamino)isopropylamine

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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) -0.45 -0.39 -35.08 3 2 1 31 103.189 2 ↓
Mid Mid (pH 6-8) -0.45 1.45 -30.28 3 2 1 30 103.189 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(Dimethylamino)isopropylamine 1-(Dimethylamino)isopropylamine

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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) -0.45 -0.32 -35.19 3 2 1 31 103.189 2 ↓
Mid Mid (pH 6-8) -0.45 1.38 -28.51 3 2 1 30 103.189 2 ↓

Analogs

40165703
40165703
40165704
40165704
40165705
40165705
40165706
40165706
43393701
43393701

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Popular Name: N-benzyl-2-(1-piperidinyl)-1-propanamine N-benzyl-2-(1-piperidinyl)-1-pro…

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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 9.03 -117.16 3 2 2 21 234.387 5 ↓
Mid Mid (pH 6-8) 2.76 7.91 -29.5 2 2 1 16 233.379 5 ↓

Analogs

22073582
22073582
40165703
40165703
40165704
40165704
40165705
40165705
40165706
40165706

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-2-(1-piperidinyl)-1-propanamine N-benzyl-2-(1-piperidinyl)-1-pro…

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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 9.02 -117.05 3 2 2 21 234.387 5 ↓
Mid Mid (pH 6-8) 2.76 8.14 -29.25 2 2 1 16 233.379 5 ↓

Analogs

45691475
45691475
45691478
45691478
22073576
22073576

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-2-(1-piperidinyl)-1-propanamine N-ethyl-2-(1-piperidinyl)-1-prop…

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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) 1.39 4.52 -33.48 2 2 1 20 171.308 4 ↓
Hi High (pH 8-9.5) 1.39 4.82 -26.89 2 2 1 16 171.308 4 ↓
Mid Mid (pH 6-8) 1.39 6.4 -108.38 3 2 2 21 172.316 4 ↓

Analogs

22073578
22073578
45691475
45691475
45691478
45691478

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-2-(1-piperidinyl)-1-propanamine N-ethyl-2-(1-piperidinyl)-1-prop…

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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) 1.39 4.27 -34.17 2 2 1 20 171.308 4 ↓
Hi High (pH 8-9.5) 1.39 4.67 -27.89 2 2 1 16 171.308 4 ↓
Mid Mid (pH 6-8) 1.39 6.18 -111.33 3 2 2 21 172.316 4 ↓

Analogs

22073574
22073574

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-2-(1-piperidinyl)-1-propanamine N-methyl-2-(1-piperidinyl)-1-pro…

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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) 1.37 3.42 -35.14 2 2 1 20 157.281 3 ↓
Hi High (pH 8-9.5) 1.37 3.88 -26.73 2 2 1 16 157.281 3 ↓
Mid Mid (pH 6-8) 1.37 5.34 -111.21 3 2 2 21 158.289 3 ↓

Analogs

22073572
22073572

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-2-(1-piperidinyl)-1-propanamine N-methyl-2-(1-piperidinyl)-1-pro…

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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) 1.37 3.31 -35.2 2 2 1 20 157.281 3 ↓
Hi High (pH 8-9.5) 1.37 3.68 -28.06 2 2 1 16 157.281 3 ↓
Mid Mid (pH 6-8) 1.37 5.29 -111.25 3 2 2 21 158.289 3 ↓

Analogs

34929055
34929055
37049295
37049295

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-2-(1-piperidinyl)ethanamine N-benzyl-2-(1-piperidinyl)ethana…

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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 8.41 -117.25 3 2 2 21 220.36 5 ↓
Mid Mid (pH 6-8) 2.43 7.07 -34.06 2 2 1 16 219.352 5 ↓

Analogs

41168362
41168362
41202819
41202819
41202825
41202825
41209517
41209517

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-2-(1-piperidinyl)ethanamine dihydrochloride N-ethyl-2-(1-piperidinyl)ethanam…

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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) 1.06 3.21 -35.39 2 2 1 20 157.281 4 ↓
Mid Mid (pH 6-8) 1.06 5.41 -106.9 3 2 2 21 158.289 4 ↓
Mid Mid (pH 6-8) 1.06 4.05 -30.51 2 2 1 16 157.281 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-Aminoethyl)piperidine N-(2-Aminoethyl)piperidine

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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 0.44 -42.48 3 2 1 31 129.227 2 ↓
Hi High (pH 8-9.5) 0.06 2.3 -29.81 3 2 1 30 129.227 2 ↓
Mid Mid (pH 6-8) 0.06 2.72 -111.18 4 2 2 32 130.235 2 ↓

Analogs

22073566
22073566

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Popular Name: N-benzyl-2-(1-pyrrolidinyl)-1-propanamine N-benzyl-2-(1-pyrrolidinyl)-1-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) 2.26 8.26 -112.35 3 2 2 21 220.36 5 ↓
Mid Mid (pH 6-8) 2.26 6.88 -32.35 2 2 1 16 219.352 5 ↓

Analogs

22073568
22073568

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-2-(1-pyrrolidinyl)-1-propanamine N-benzyl-2-(1-pyrrolidinyl)-1-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) 2.26 8.27 -112.32 3 2 2 21 220.36 5 ↓
Mid Mid (pH 6-8) 2.26 7.01 -30.91 2 2 1 16 219.352 5 ↓

Analogs

34369882
34369882
34369883
34369883
41681604
41681604
22073562
22073562

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-2-(1-pyrrolidinyl)-1-propanamine N-ethyl-2-(1-pyrrolidinyl)-1-pro…

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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) 0.89 3.36 -32.74 2 2 1 20 157.281 4 ↓
Hi High (pH 8-9.5) 0.89 5.31 -27.09 2 2 1 16 157.281 4 ↓
Mid Mid (pH 6-8) 0.89 5.42 -109.48 3 2 2 21 158.289 4 ↓

Analogs

22073564
22073564
34369882
34369882
34369883
34369883
41681604
41681604

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-2-(1-pyrrolidinyl)-1-propanamine N-ethyl-2-(1-pyrrolidinyl)-1-pro…

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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) 0.89 2.88 -35.83 2 2 1 20 157.281 4 ↓
Hi High (pH 8-9.5) 0.89 4.01 -29.17 2 2 1 16 157.281 4 ↓
Mid Mid (pH 6-8) 0.89 5.28 -103.72 3 2 2 21 158.289 4 ↓

Analogs

22073560
22073560
34369882
34369882
34369883
34369883
41681604
41681604

Draw Identity 99% 90% 80% 70%

Popular Name: N-Methyl-2-pyrrolidin-1-ylpropan-1-amine dihydrochloride N-Methyl-2-pyrrolidin-1-ylpropan…

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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) 0.86 2.02 -37.04 2 2 1 20 143.254 3 ↓
Hi High (pH 8-9.5) 0.86 4.49 -26.82 2 2 1 16 143.254 3 ↓
Mid Mid (pH 6-8) 0.86 4.41 -102.84 3 2 2 21 144.262 3 ↓

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