UCSF

ZINC00057645

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 21 Yes

Popular Name: beta-Naphthoflavone beta-Naphthoflavone

Find On: PubMed — Wikipedia — Google

CAS Numbers: 6051-87-2 , [6051-87-2]

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) 4.90 2.24 -12.55 0 2 0 30 272.303 1 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.01e-03 g/l DrugBank-experimental
Mp [°C] 162 - 164 Acros Organics
Melting_Point 162-166? Alfa-Aesar
Melting_Point 162-166° Alfa-Aesar
M.P. 164-165 C Indofine
MP 164-165o C Indofine
MP 165 TCI
S phrase S24/25: Avoid contact with skin and eyes. Acros Organics
SOLUBILITY Solube in Acetone Indofine
SOLUBILITY Soluble in Acetone Indofine
APPEARANCE White crystals Indofine

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA1R-2-E Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 8800 0.34 Binding ≤ 10μM
AHR-1-E Aryl Hydrocarbon Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 1400 0.39 Functional ≤ 10μM
Z104301-4-O GABA-A Receptor; Anion Channel (cluster #4 Of 8), Other Other 1480 0.39 Binding ≤ 10μM
Z81020-7-O HepG2 (Hepatoblastoma Cells) (cluster #7 Of 8), Other Other 8000 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 8800 0.34 Binding ≤ 10μM
Z104301 Z104301 GABA-A Receptor; Anion Channel 1480 0.39 Binding ≤ 10μM
AHR_HUMAN P35869 Aryl Hydrocarbon Receptor, Human 1400 0.39 Functional ≤ 10μM
Z81020 Z81020 HepG2 (Hepatoblastoma Cells) 8000 0.34 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adenosine P1 receptors
G alpha (i) signalling events

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