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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL38856
CHEMBL38856
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H34O2

Additional synonyms for CHEMBL38856 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=O)[C@H]1CCC2C3CC[C@H]4C[C@H](O)CC[C@]4(C)C3CC[C@]12C
Standard InChI InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10 ...
Download InChI
Standard InChI Key AURFZBICLPNKBZ-LOPWJTSLSA-N

Sources

  • BindingDB Database

Alternate Forms of Compound in ChEMBL


CHEMBL38856

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
318.5 318.2559 3.87 1 37.29 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 2 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 5.04 5.04 0 23 0.8

Structural Alerts

There are 1 structural alerts for CHEMBL38856. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:AURFZBICLPNKBZ-LOPWJTSLSA-N
PubChem SID: 50106899 SID: 50106900 SID: 90341306
Wikipedia Allopregnanolone

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL38856



BindingDB 50055912
LipidMaps LMST02030130
PubChem 9883500
PubChem: Thomson Pharma 14850429
SureChEMBL SCHEMBL12029043

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/AURFZBICLPNKBZ-LOPWJTSLSA-N spacer
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