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Docosan-1-ol
- Family: Plantae - Fagaceae
- Kingdom: Plantae
- Class: Fatty Alcohol
| Canonical Smiles | CCCCCCCCCCCCCCCCCCCCCCO |
|---|---|
| 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 |
| InChIKey | NOPFSRXAKWQILS-UHFFFAOYSA-N |
| Formula | C22H46O |
| HBA | 1 |
| HBD | 1 |
| MW | 326.61 |
| Rotatable Bonds | 20 |
| TPSA | 20.23 |
| LogP | 7.8 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 23 |
| Formal Charge | 0 |
| Fraction CSP3 | 1.0 |
| Exact Mass | 326.35 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Quercus suber | Fagaceae | Plantae | 58331 |
Showing of synonyms
Docosan-1-ol
1-DOCOSANOL
Docosanol
Behenyl alcohol
661-19-8
Behenic alcohol
Abreva
N-Docosanol
Docosyl alcohol
Lidavol
Stenol 1822
Lidakol
Lanette 22
Stenol 1822A
Nacol 22-97
30303-65-2
IK 2
NAA 422
IK.2
NSC 8407
HSDB 5739
NSC-8407
EINECS 211-546-6
UNII-9G1OE216XY
BRN 1770470
9G1OE216XY
CCRIS 8943
DTXSID4027286
CHEBI:31000
AI3-36489
DTXCID907286
NSC8407
EC 211-546-6
4-01-00-01906 (Beilstein Handbook Reference)
DOCOSANOL (II)
DOCOSANOL [II]
DOCOSANOL (MART.)
DOCOSANOL [MART.]
Cold Sore Fever Blister
Cold Sore Fever Blister Treatment
211-546-6
Tadenan
Docosanol [USAN]
Docosanol (Abreva)
Docosanol (USAN)
MFCD00002939
NCGC00159370-02
Docosanol (VAN)
C22H46O
Erazaban
Herepair
Healip
Cachalot BE-22
Abreva (TN)
Loxiol VPG 1451
N-Docosan-1-ol
Docosanol-(1)
1-Docosanol, 98%
DOCOSANOL [HSDB]
DOCOSANOL [VANDF]
N-DOCOSANOL [MI]
DOCOSANOL [WHO-DD]
SCHEMBL51925
DOCOSANOL [ORANGE BOOK]
CHEMBL1200453
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
BP-41335
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
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
Pubchem:
12620
Cas:
661-19-8
Zinc:
ZINC000006920384
Chebi:
31000
Nmrshiftdb2:
10008809
Metabolights:
MTBLC31000
Chembl:
CHEMBL1200453
Comptox:
DTXSID4027286
Drugbank:
DB00632
Bindingdb:
50239998
Selleck:
Docosanol(Abreva)
CPRiL:
133366
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.21
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.57
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- -3.85
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 2.45
- Plasma Protein Binding
- 32.75
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Non-Substrate
- CYP 2C19 Inhibitor
- Non-Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- Inhibitor
- CYP 2C9 Substrate
- Non-Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 4.74
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 1.45
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 2.35
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 4.05
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- 8.1
- Rat (Acute)
- 1.1
- Rat (Chronic Oral)
- 2.65
- Fathead Minnow
- 4.27
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 396.57
- Hydration Free Energy
- -1.11
- Log(D) at pH=7.4
- 6.22
- Log(P)
- 10.28
- Log S
- -6.47
- Log(Vapor Pressure)
- -7.3
- Melting Point
- 72.95
- pKa Acid
- 11.72
- pKa Basic
- 6.71
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial | Q0QF01 | SDHA_PIG | Sus scrofa | 2 | 0.7586 |
| Sodium/potassium-transporting ATPase subunit alpha | Q4H132 | Q4H132_SQUAC | Squalus acanthias | 2 | 0.7472 |
| Genome polyprotein | O92972 | POLG_HCVJ4 | Hepatitis C virus genotype 1b | 2 | 0.7225 |
| Phosphotriesterase | Q5KZU5 | Q5KZU5_GEOKA | Geobacillus kaustophilus | 2 | 0.7214 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7180 |
| 11-beta-hydroxysteroid dehydrogenase 1 | P28845 | DHI1_HUMAN | Homo sapiens | 2 | 0.7101 |
| Vitamin D-binding protein | P02774 | VTDB_HUMAN | Homo sapiens | 2 | 0.7057 |
| Cytochrome P450 | Q93H81 | Q93H81_STRAX | Streptomyces avermitilis | 2 | 0.7041 |
| TamL | D3Y1I2 | D3Y1I2_9ACTN | Streptomyces sp. 307-9 | 2 | 0.7001 |