UCSF

ZINC04352598

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 22nd, 2005 20 No

Popular Name: 5Alpha-androst-16-en-3alpha-ol 5Alpha-androst-16-en-3alpha-ol

Find On: PubMed — Wikipedia — Google

CAS Number: 1153-51-1

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) 4.51 7.69 -2.28 1 1 0 20 274.448 0 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 3.55e-04 g/l DrugBank-experimental

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NR1I3-1-E Constitutive Androstane Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 250 0.46 Binding ≤ 10μM
Z80936-2-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #2 Of 4), Other Other 200 0.47 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NR1I3_MOUSE O35627 Constitutive Androstane Receptor, Mouse 250 0.46 Binding ≤ 1μM
NR1I3_MOUSE O35627 Constitutive Androstane Receptor, Mouse 250 0.46 Binding ≤ 10μM
Z80936 Z80936 HEK293 (Embryonic Kidney Fibroblasts) 200 0.47 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Nuclear Receptor transcription pathway

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