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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

3873380
3873380
3873381
3873381
3873382
3873382

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Popular Name: Taltirelin Taltirelin

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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) -0.63 -0.07 -28.91 5 12 0 171 405.415 6 ↓
Mid Mid (pH 6-8) -0.63 0.42 -52.74 6 12 1 172 406.423 6 ↓
Mid Mid (pH 6-8) -0.63 0.44 -52.52 6 12 1 172 406.423 6 ↓

Analogs

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Popular Name: 4-phenyl-1,3-thiazol-2-amine 4-phenyl-1,3-thiazol-2-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

Analogs

16248873
16248873

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Popular Name: DOXYCYCLINE HYDROCHLORIDE DOXYCYCLINE HYDROCHLORIDE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50212-1-O Escherichia Coli (cluster #1 Of 7), Other Other 9200 0.22 Functional ≤ 10μM
Z50380-2-O Mycobacterium Smegmatis (cluster #2 Of 4), Other Other 760 0.27 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 9700 0.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50212 Z50212 Escherichia Coli 9200 0.22 Functional ≤ 10μM
Z50380 Z50380 Mycobacterium Smegmatis 1950 0.25 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 6309.57344 0.23 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 0.98 -89.55 6 10 -1 188 443.432 2 ↓
Ref Reference (pH 7) -0.56 -4.34 -53.29 6 10 -1 185 443.432 2 ↓
Hi High (pH 8-9.5) -1.61 -2.24 -69.99 6 10 -1 184 443.432 1 ↓

Analogs

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Popular Name: Eflornithine hydrochloride Eflornithine 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

Analogs

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Popular Name: Eflornithine hydrochloride Eflornithine 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

Analogs

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Popular Name: Piperidine, 4-(1-azetidinylmethyl)- (9CI) Piperidine, 4-(1-azetidinylmethy…

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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) 0.68 4.59 -90.28 3 2 2 21 156.273 2 ↓
Hi High (pH 8-9.5) 0.68 1.66 -36.59 2 2 1 20 155.265 2 ↓

Analogs

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Popular Name: (S)-2-(((9H-fluoren-9-yl)methoxy)carbonylamino)-4-oxo-4-(4-oxopiperidin-1-yl)butanoic acid (S)-2-(((9H-fluoren-9-yl)methoxy…

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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) 3.29 10.78 -57.38 1 8 -1 116 435.456 7 ↓

Analogs

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Popular Name: 1,4-Dithia-8-aza-spiro[4.5]decane hydrochloride 1,4-Dithia-8-aza-spiro[4.5]decan…

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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) 1.11 4.63 -39.44 2 1 1 17 176.33 0 ↓

Analogs

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Popular Name: 2-(3-Bromo-phenyl)-2-methyl-oxetane 2-(3-Bromo-phenyl)-2-methyl-oxetane

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.24 5.68 -4.82 0 1 0 9 227.101 1 ↓

Analogs

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Popular Name: 2-(3-Bromo-phenyl)-2-methyl-oxetane 2-(3-Bromo-phenyl)-2-methyl-oxetane

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.24 5.68 -4.7 0 1 0 9 227.101 1 ↓

Analogs

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Popular Name: 2-Phenoxymethyl-[1,3]dioxolane 2-Phenoxymethyl-[1,3]dioxolane

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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 4.22 -6.23 0 3 0 28 180.203 3 ↓

Analogs

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Popular Name: 2-(4-Bromo-phenoxymethyl)-[1,3]dioxolane 2-(4-Bromo-phenoxymethyl)-[1,3]d…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.61 4.85 -5.41 0 3 0 28 259.099 3 ↓

Analogs

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Popular Name: 2-(2-Bromo-phenoxymethyl)-[1,3]dioxolane 2-(2-Bromo-phenoxymethyl)-[1,3]d…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.56 4.87 -6.91 0 3 0 28 259.099 3 ↓

Analogs

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Popular Name: 2-(4-Methyl-phenoxymethyl)-[1,3]dioxolane 2-(4-Methyl-phenoxymethyl)-[1,3]…

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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) 2.25 4.9 -6.19 0 3 0 28 194.23 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-Methyl-phenoxymethyl)-[1,3]dioxolane 2-(2-Methyl-phenoxymethyl)-[1,3]…

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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) 2.20 4.94 -6.16 0 3 0 28 194.23 3 ↓

Analogs

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Popular Name: 2-(4-Fluoro-phenoxymethyl)-[1,3]dioxolane 2-(4-Fluoro-phenoxymethyl)-[1,3]…

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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) 1.96 4.29 -5.95 0 3 0 28 198.193 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3-Fluoro-phenoxymethyl)-[1,3]dioxolane 2-(3-Fluoro-phenoxymethyl)-[1,3]…

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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) 1.94 4.3 -7.85 0 3 0 28 198.193 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-Fluoro-phenoxymethyl)-[1,3]dioxolane 2-(2-Fluoro-phenoxymethyl)-[1,3]…

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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) 1.91 4.3 -8.74 0 3 0 28 198.193 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-([1,3]Dioxolan-2-ylmethoxy)-benzaldehyde 2-([1,3]Dioxolan-2-ylmethoxy)-be…

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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) 1.54 4.01 -8.57 0 4 0 45 208.213 4 ↓

Analogs

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Popular Name: 3-([1,3]Dioxolan-2-ylmethoxy)-benzaldehyde 3-([1,3]Dioxolan-2-ylmethoxy)-be…

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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) 1.57 3.95 -9.53 0 4 0 45 208.213 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-Nitro-phenoxymethyl)-[1,3]dioxolane 2-(4-Nitro-phenoxymethyl)-[1,3]d…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.76 4.89 -8.81 0 6 0 74 225.2 4 ↓

Analogs

39260737
39260737

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Popular Name: 2-(3-Methoxy-phenoxymethyl)-[1,3]dioxolane 2-(3-Methoxy-phenoxymethyl)-[1,3…

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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) 1.83 3.52 -8.22 0 4 0 37 210.229 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Ethyl-3-([1,3]dioxolan-2-ylmethoxy)-benzoate Ethyl-3-([1,3]dioxolan-2-ylmetho…

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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) 2.32 5.81 -10.52 0 5 0 54 252.266 6 ↓

Analogs

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Popular Name: 4-Bromo-3-methyl-isothiazol-5-ylamine 4-Bromo-3-methyl-isothiazol-5-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) 1.63 1.17 -4.27 2 2 0 39 193.069 0 ↓

Analogs

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Popular Name: cis, trans, trans-3,5-Dioxa-bicyclo[5.1.0]octane-8-carboxylic acid ethyl ester cis, trans, trans-3,5-Dioxa-bicy…

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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) 1.70 3.99 -7.65 0 4 0 45 186.207 3 ↓

Analogs

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Popular Name: 8-Bromoimidazo[1,2-a]pyridine 8-Bromoimidazo[1,2-a]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) 2.06 5.63 -10.11 0 2 0 17 197.035 0 ↓
Mid Mid (pH 6-8) 2.06 6.12 -28.31 1 2 1 19 198.043 0 ↓

Analogs

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Popular Name: 5-Biphenyl-2-yl-2H-tetrazole 5-Biphenyl-2-yl-2H-tetrazole

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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) 3.11 6.64 -42.67 0 4 -1 53 221.243 2 ↓
Lo Low (pH 4.5-6) 3.11 6.73 -8.94 1 4 0 54 222.251 2 ↓

Analogs

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Popular Name: 4-(2-Bromophenyl)oxazole 4-(2-Bromophenyl)oxazole

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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) 2.66 3.67 -7.77 0 2 0 26 224.057 1 ↓

Analogs

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Popular Name: 2-Azetidin-1-yl-5-bromopyrimidine 2-Azetidin-1-yl-5-bromopyrimidine

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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) 2.06 3.44 -4.6 0 3 0 29 214.066 1 ↓

Analogs

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Popular Name: [1,4]Diazocane-5,8-dione [1,4]Diazocane-5,8-dione

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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) -1.07 -2.02 -17.49 2 4 0 58 142.158 0 ↓

Analogs

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Popular Name: N-Boc-3-Methylenepiperidine N-Boc-3-Methylenepiperidine

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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) 2.36 5.95 -5.31 0 3 0 30 197.278 2 ↓

Analogs

37138971
37138971

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Popular Name: 4-(2,2-Diethoxy-ethoxy)-benzonitrile 4-(2,2-Diethoxy-ethoxy)-benzonit…

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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) 2.44 6.58 -9.09 0 4 0 51 235.283 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6,7-Dihydro-4H-pyrano[4,3-d]thiazol-2-yl)-acetonitrile (6,7-Dihydro-4H-pyrano[4,3-d]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) 1.04 3.09 -10.72 0 3 0 46 180.232 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-amine 4,5,6,7-tetrahydro[1,3]thiazolo[…

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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) 0.55 0.98 -43.46 4 3 1 56 156.234 0 ↓
Lo Low (pH 4.5-6) 0.55 1.21 -92.73 5 3 2 57 157.242 0 ↓

Analogs

36731550
36731550
36731553
36731553
36731557
36731557

Draw Identity 99% 90% 80% 70%

Popular Name: 2-Methyl-1,2,6-thiadiazinane 1,1-dioxide 2-Methyl-1,2,6-thiadiazinane 1,1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.39 -1.86 -9.98 1 4 0 49 150.203 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-Bromo-1,1-(ethylenedithio)-indane 5-Bromo-1,1-(ethylenedithio)-indane

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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 9.28 -4.14 0 0 0 0 287.247 0 ↓

Analogs

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Popular Name: 4-Cyclohexylphenylglyoxal hydrate 4-Cyclohexylphenylglyoxal hydrate

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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) 2.53 4.38 -7.35 2 3 0 58 234.295 3 ↓

Analogs

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Popular Name: 2-(6-Bromopyridin-2-yl)acetonitrile 2-(6-Bromopyridin-2-yl)acetonitrile

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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) 1.88 4.36 -12.84 0 2 0 37 197.035 1 ↓
Lo Low (pH 4.5-6) 1.88 4.6 -39.11 1 2 1 38 198.043 1 ↓

Analogs

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Popular Name: 2-Bromo-1-(2-fluoro-ethoxy)-4-nitro-benzene 2-Bromo-1-(2-fluoro-ethoxy)-4-ni…

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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) 2.99 6.2 -9.29 0 4 0 55 264.05 4 ↓

Analogs

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Popular Name: 4-(Aminomethyl)benzonitrile hydrochloride 4-(Aminomethyl)benzonitrile hydr…

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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) 0.88 2.88 -55.47 3 2 1 51 133.174 1 ↓
Hi High (pH 8-9.5) 0.88 2.49 -5.41 2 2 0 50 132.166 1 ↓
Hi High (pH 8-9.5) 2.96 7.09 -43.29 7 9 1 150 500.558 6 ↓

Analogs

36199334
36199334

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Popular Name: 2-Methoxy-5-methylbenzonitrile 2-Methoxy-5-methylbenzonitrile

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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) 2.13 4.88 -7.47 0 2 0 33 147.177 1 ↓

Analogs

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Popular Name: 3-Methyl-1-(2-phenylethyl)-2-pyrazolin-5-one 3-Methyl-1-(2-phenylethyl)-2-pyr…

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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) 1.89 6.38 -9.3 0 3 0 33 202.257 3 ↓
Mid Mid (pH 6-8) 2.32 4.9 -46.6 0 3 -1 41 201.249 3 ↓

Analogs

33727205
33727205

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Popular Name: 1-(3-Methoxyphenoxy)benzene-3-carbohydrazide 1-(3-Methoxyphenoxy)benzene-3-ca…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.08 3.57 -14.86 3 5 0 74 258.277 4 ↓

Analogs

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Popular Name: 3-Bromo-1-methyl-1,2,5,6-tetrahydropyridine 3-Bromo-1-methyl-1,2,5,6-tetrahy…

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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) 1.46 2.76 -1.66 0 1 0 3 176.057 0 ↓

Analogs

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Popular Name: 7-Bromoquinazoline 7-Bromoquinazoline

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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) 2.32 5.29 -6.74 0 2 0 26 209.046 0 ↓

Analogs

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Popular Name: 7-Bromo-2,4-diaminoquinazoline 7-Bromo-2,4-diaminoquinazoline

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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) 1.73 3.5 -8.54 4 4 0 78 239.076 0 ↓
Mid Mid (pH 6-8) 1.73 3.84 -27.97 5 4 1 79 240.084 0 ↓
Mid Mid (pH 6-8) 1.73 -1.85 -29.62 5 4 1 79 240.084 0 ↓

Analogs

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Popular Name: 7-Methyl-benzo[b]thiophene 7-Methyl-benzo[b]thiophene

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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) 3.31 6.52 -4.22 0 0 0 0 148.23 0 ↓

Analogs

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Popular Name: 3-Iodobenzo[b]thiophene 3-Iodobenzo[b]thiophene

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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) 3.92 6.92 -3.19 0 0 0 0 260.099 0 ↓

Analogs

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Popular Name: 6-Bromobenzothiophene 6-Bromobenzothiophene

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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 6.49 -3.34 0 0 0 0 213.099 0 ↓

Analogs

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Popular Name: 2-Iodo-benzo[b]thiophene 2-Iodo-benzo[b]thiophene

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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) 4.11 7.09 -3.29 0 0 0 0 260.099 0 ↓

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