UCSF

ZINC22916571

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
December 22nd, 2008 15 Yes

Popular Name: 1-(3-phenylpropyl)piperazine 1-(3-phenylpropyl)piperazine

Find On: PubMed — Wikipedia — Google

CAS Numbers: 435345-43-0 , 55455-92-0 , [55455-92-0]

Download: MOL2 SDF SMILES Flexibase

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 5.24 -37.93 2 2 1 20 205.325 4 ↓
Hi High (pH 8-9.5) 1.96 3.89 -2.83 1 2 0 15 204.317 4 ↓
Lo Low (pH 4.5-6) 1.96 7.5 -114.19 3 2 2 21 206.333 4 ↓

Vendor Notes

Note Type Comments Provided By
BP 134-136°/1mm Oakwood Chemical
BP 134-136°C/1mm Fluorochem
Purity 98% Fluorochem
Warnings IRRITANT Matrix Scientific

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 361 0.60 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 109 0.65 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A4_RAT P31652 Serotonin Transporter, Rat 361 0.60 Binding ≤ 1μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 109 0.65 Binding ≤ 1μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 361 0.60 Binding ≤ 10μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 109 0.65 Binding ≤ 10μM

Analogs ( Draw Identity 99% 90% 80% 70% )