EFAVIRENZ

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Trade Names
Synonyms
Status
Molecule Category Free-form
ATC J05AG03
UNII JE6H2O27P8
EPA CompTox DTXSID9046029

Structure

InChI Key XPOQHMRABVBWPR-ZDUSSCGKSA-N
Smiles O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1
InChI
InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H9ClF3NO2
Molecular Weight 315.68
AlogP 4.07
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Polar Surface Area 38.33
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 21.0

Pharmacology

Mechanism of Action Action Reference
Human immunodeficiency virus type 1 reverse transcriptase inhibitor INHIBITOR DailyMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2B Cytochrome P450 2B6
- - - - 95
Enzyme Hydrolase
1-514 0.091-910 - 0.3-730 17.6-100
Enzyme Oxidoreductase
- - 800 - -
Enzyme
1-514 0.091-910 800 0.3-730 17.6-100
Surface antigen
- 3.5 - - -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 18.2-43.2
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC22 family of organic cation and anion transporters
- - - - 37
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
HIV-1 M:B
- 24 - - -
HIV-1 group M
- 12 - - -
Homo sapiens
1-160 0.5-552 800 - 18.2-95
Human immunodeficiency virus
0.5-66 0.5-153.1 - - -
Human immunodeficiency virus 1
0.00019-980 0.09-910 - 0.3-730 15-100
Human immunodeficiency virus type 1
- 0.9-2.3 - - -
Human immunodeficiency virus type 1 BH10
0.7 25-740 - - -
Human immunodeficiency virus type 2 (ISOLATE ROD)
20 - - - -
Vesicular stomatitis virus
0.43 - - - -

Cross References

Resources Reference
ChEBI 119486
ChEMBL CHEMBL223228
DrugBank DB00625
DrugCentral 989
FDA SRS JE6H2O27P8
Human Metabolome Database HMDB0014763
Guide to Pharmacology 11287
KEGG C08088
PDB EFZ
PharmGKB PA449441
PubChem 64139
SureChEMBL SCHEMBL37762
ZINC ZINC000002020233
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