UCSF

ZINC11570838

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 27th, 2008 10 Yes

Popular Name: 3-(3-pyridinyl)-1-propanamine 3-(3-pyridinyl)-1-propanamine

Find On: PubMed — Wikipedia — Google

CAS Numbers: 115816-04-1 , 41038-69-1 , 55247-30-8 , 84359-17-1 , [41038-69-1]

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) 0.20 2.3 -46.27 3 2 1 41 137.206 3 ↓
Lo Low (pH 4.5-6) 0.20 2.58 -89.9 4 2 2 42 138.214 3 ↓

Vendor Notes

Note Type Comments Provided By
Purity 95% Fluorochem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP2A6-1-E Cytochrome P450 2A6 (cluster #1 Of 5), Eukaryotic Eukaryotes 6600 0.73 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP2A6_HUMAN P11509 Cytochrome P450 2A6, Human 6600 0.73 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
CYP2E1 reactions
Xenobiotics

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