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Icosan-1-ol
- Family: Plantae - Fagaceae
- Kingdom: Plantae
- Class: Fatty Alcohol
| Canonical Smiles | CCCCCCCCCCCCCCCCCCCCO |
|---|---|
| InChI | InChI=1S/C20H42O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21/h21H,2-20H2,1H3 |
| InChIKey | BTFJIXJJCSYFAL-UHFFFAOYSA-N |
| Formula | C20H42O |
| HBA | 1 |
| HBD | 1 |
| MW | 298.55 |
| Rotatable Bonds | 18 |
| TPSA | 20.23 |
| LogP | 7.02 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 21 |
| Formal Charge | 0 |
| Fraction CSP3 | 1.0 |
| Exact Mass | 298.32 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Quercus suber | Fagaceae | Plantae | 58331 |
Showing of synonyms
Icosan-1-ol
1-EICOSANOL
629-96-9
Arachidyl alcohol
Arachidic alcohol
Arachic alcohol
Eicosyl alcohol
N-Eicosanol
1-Icosanol
N-1-Eicosanol
Pri-N-eicosyl alcohol
NSC 120887
HSDB 5731
1QR1QRA9BU
EINECS 211-119-4
CHEBI:75627
AI3-36485
NSC-120887
1-EICOSANOL [HSDB]
DTXSID0027272
EC 211-119-4
ARACHIDYL ALCOHOL [USP-RS]
ARACHIDYL ALCOHOL (USP-RS)
NEicosanol
Arachyl alcohol
N1Eicosanol
Icosan1ol
PrinEicosyl alcohol
DTXCID007272
ARACHIDYL ALCOHOL [INCI]
211-119-4
Inchi=1/c20h42o/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21/h21h,2-20h2,1h
EICOSANOL
Eicosan-1-ol
Arachinyl alcohol
28679-05-2
MFCD00002938
Eicosanol-(1)
UNII-1QR1QRA9BU
A-eicosanol
1-Ecosanol
1-Prydroxyeicosane
N-eicosan-1-ol
N-Eicosanol (d41)
1-Eicosanol, 98%
1-Eicosanol (Standard)
SCHEMBL108302
CHEMBL451717
QSPL 202
1-icosanol (ACD/Name 4.0)
HY-W004263R
ZNA55389
LMFA05000221
NSC120887
AKOS015839826
CS-W004263
FA68034
HY-W004263
1-Eicosanol, technical, >=90% (GC)
1-Eicosanol, purum, >=97.0% (GC)
BP-41333
BS-51501
DB-250389
E0004
NS00004340
H10676
Q4783532
ABA1F4B5-39FD-4206-A0A7-70D182257EEE
Arachidyl alcohol, United States Pharmacopeia (USP) Reference Standard
Pubchem:
12404
Cas:
629-96-9
Zinc:
ZINC000032840992
Chebi:
75627
Nmrshiftdb2:
10008808
Metabolights:
MTBLC75627
Chembl:
CHEMBL451717
Comptox:
DTXSID0027272
CPRiL:
412077
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.14
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.56
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- -3.76
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 2.29
- Plasma Protein Binding
- 31.41
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-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
- 5.37
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 1.54
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 2.34
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 3.93
- 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
- 7.76
- Rat (Acute)
- 1.07
- Rat (Chronic Oral)
- 2.55
- Fathead Minnow
- 4.18
- 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
- 374.48
- Hydration Free Energy
- -1.21
- Log(D) at pH=7.4
- 5.79
- Log(P)
- 9.23
- Log S
- -6.39
- Log(Vapor Pressure)
- -6.5
- Melting Point
- 68.15
- pKa Acid
- 11.62
- pKa Basic
- 6.73
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Sodium/potassium-transporting ATPase subunit alpha | Q4H132 | Q4H132_SQUAC | Squalus acanthias | 2 | 0.7472 |
| TamL | D3Y1I2 | D3Y1I2_9ACTN | Streptomyces sp. 307-9 | 2 | 0.7295 |
| 4,5:9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase | P9WNH5 | HSAD_MYCTU | Mycobacterium tuberculosis | 2 | 0.7146 |
| Vitamin D-binding protein | P02774 | VTDB_HUMAN | Homo sapiens | 2 | 0.7048 |