Docosanol
PubChem CID: 12620
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| Compound Synonyms | 1-DOCOSANOL, Docosanol, docosan-1-ol, Behenyl alcohol, 661-19-8, Behenic alcohol, Abreva, n-Docosanol, Docosyl alcohol, Lidavol, Tadenan, Stenol 1822, Lidakol, Lanette 22, Stenol 1822A, Docosanol [USAN], Nacol 22-97, IK 2, 30303-65-2, NAA 422, IK.2, NSC 8407, HSDB 5739, NSC-8407, EINECS 211-546-6, UNII-9G1OE216XY, Docosanol (Abreva), Docosanol (USAN), BRN 1770470, 9G1OE216XY, CCRIS 8943, DTXSID4027286, CHEBI:31000, AI3-36489, MFCD00002939, DTXCID907286, NSC8407, EC 211-546-6, 4-01-00-01906 (Beilstein Handbook Reference), NCGC00159370-02, DOCOSANOL (II), DOCOSANOL [II], DOCOSANOL (MART.), DOCOSANOL [MART.], Docosanol (VAN), C22H46O, Erazaban, Herepair, Healip, Cachalot BE-22, Abreva (TN), Loxiol VPG 1451, n-Docosan-1-ol, Docosanol-(1), 1-Docosanol, 98%, Cold Sore Fever Blister, DOCOSANOL [HSDB], DOCOSANOL [VANDF], N-DOCOSANOL [MI], DOCOSANOL [WHO-DD], SCHEMBL51925, DOCOSANOL [ORANGE BOOK], CHEMBL1200453, Cold Sore Fever Blister Treatment, HMS2093P22, Pharmakon1600-01505729, HY-B0222, Tox21_111611, LMFA05000008, NSC759235, s1637, AKOS015902887, CCG-213539, DB00632, NSC-759235, Behenyl alcohol, AI3-36489, Behenic alcohol, 1-Docosanol, Docosyl alcohol, IK-2, Tadenan, NCGC00159370-03, NCGC00159370-04, NCGC00159370-05, 1-Docosanol, purum, >=97.0% (GC), AC-19852, CAS-661-19-8, DA-69546, FD137295, SBI-0206938.P001, D0964, NS00009524, D03884, D70615, AB01563123_01, AB01563123_02, EN300-6495479, SR-05000001915, Q3033497, SR-05000001915-1, BRD-K50050533-001-02-1, BRD-K50050533-001-03-9, BRD-K50050533-001-04-7, A3D72D45-625E-49B5-B0FC-394010B3485D, 211-546-6, InChI=1/C22H46O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h23H,2-22H2,1H |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Fatty alcohols |
| Deep Smiles | CCCCCCCCCCCCCCCCCCCCCCO |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Fatty acyls |
| Description | Docosanol is a saturated 22-carbon aliphatic alcohol which exhibits antiviral activity against many lipid enveloped viruses including herpes simplex virus (HSV). Docosanol speeds the healing of cold sores and fever blisters on the face or lips. It also relieves the accompanying symptoms, including tingling, pain, burning, and itching. Docosanol cannot, however, prevent cold sores or fever blisters from appearing. Docosan-1-ol is found in ginkgo nuts and potato. |
| Classyfire Subclass | Fatty alcohols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 190.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q92830, n.a., O95342, P0DTD1 |
| Iupac Name | docosan-1-ol |
| Prediction Hob | 0.0 |
| Class | Fatty Acyls |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 10.5 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty alcohols |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H46O |
| Prediction Swissadme | 0.0 |
| Inchi Key | NOPFSRXAKWQILS-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 1.0 |
| Logs | -7.056 |
| Rotatable Bond Count | 20.0 |
| State | Solid |
| Logd | 4.272 |
| Synonyms | 1-Docosanol, Abreva, Abreva (TN), Behenic alcohol, Behenyl alcohol, BEHENYL ALCOHOL, 98%, Cachalot BE-22, Debat, Dehydag wax 22 (lanette), Doconsanol, Docosanol, Docosanol (usan), Docosanol (van), Docosanol [usan], Docosanol-(1), Docosyl alcohol, Erazaban, Healip, Herepair, Lanette 22, Lidakol, Lidavol, Loxiol VPG 1451, n-Docosanol, Stenol 1822, Stenol 1822A, Tadenan, N-Docosanol, IK.2, 1-Docosonol, 1-docosanol, docosan-1-ol, docosanol, docosyl alcohol, n-1-docosanol |
| Substituent Name | Fatty alcohol, Hydrocarbon derivative, Primary alcohol, Organooxygen compound, Alcohol, Aliphatic acyclic compound |
| Esol Class | Poorly soluble |
| Functional Groups | CO |
| Compound Name | Docosanol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 326.355 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 326.355 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 326.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -7.071775799999999 |
| Inchi | InChI=1S/C22H46O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h23H,2-22H2,1H3 |
| Smiles | CCCCCCCCCCCCCCCCCCCCCCO |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Fatty alcohols |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Adiantum Caudatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Ammi Majus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2009.10643749 - 3. Outgoing r'ship
FOUND_INto/from Anacardium Occidentale (Plant) Rel Props:Reference:ISBN:9780896038776 - 4. Outgoing r'ship
FOUND_INto/from Bergenia Purpurascens (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1689 - 5. Outgoing r'ship
FOUND_INto/from Bergenia Stracheyi (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1689 - 6. Outgoing r'ship
FOUND_INto/from Brunfelsia Grandiflora (Plant) Rel Props:Source_db:npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Bryum Rutilans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Citrullus Colocynthis (Plant) Rel Props:Reference:ISBN:9788172361792 - 9. Outgoing r'ship
FOUND_INto/from Crocus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Erythrina Variegata (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788172363178 - 11. Outgoing r'ship
FOUND_INto/from Euphorbia Royleana (Plant) Rel Props:Reference:ISBN:9788185042138 - 12. Outgoing r'ship
FOUND_INto/from Ginkgo Biloba (Plant) Rel Props:Source_db:fooddb_chem_all - 13. Outgoing r'ship
FOUND_INto/from Gmelina Arborea (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700165 - 14. Outgoing r'ship
FOUND_INto/from Hedysarum Multijugum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Hibiscus Micranthus (Plant) Rel Props:Reference:ISBN:9770972795006 - 16. Outgoing r'ship
FOUND_INto/from Mimosa Pudica (Plant) Rel Props:Reference:ISBN:9770972795006 - 17. Outgoing r'ship
FOUND_INto/from Oenanthe Javanica (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 18. Outgoing r'ship
FOUND_INto/from Oenothera Biennis (Plant) Rel Props:Source_db:npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Phlomis Regelii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Pseudotsuga Menziesii (Plant) Rel Props:Reference:ISBN:9788172362461 - 21. Outgoing r'ship
FOUND_INto/from Pyrus Communis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1553637 - 22. Outgoing r'ship
FOUND_INto/from Senna Floribunda (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042114 - 23. Outgoing r'ship
FOUND_INto/from Senna Surattensis (Plant) Rel Props:Reference:ISBN:9770972795006 - 24. Outgoing r'ship
FOUND_INto/from Smilax Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Solanum Tuberosum (Plant) Rel Props:Source_db:fooddb_chem_all - 26. Outgoing r'ship
FOUND_INto/from Ziziphora Clinopodioides (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2005.10643447