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Pentacosanol
- Family: Plantae - Apiaceae
- Kingdom: Plantae
- Class: Fatty Alcohol
| Canonical Smiles | CCCCCCCCCCCCCCCCCCCCCCCCCO |
|---|---|
| InChI | InChI=1S/C25H52O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26/h26H,2-25H2,1H3 |
| InChIKey | IACKKVBKKNJZGN-UHFFFAOYSA-N |
| Formula | C25H52O |
| HBA | 1 |
| HBD | 1 |
| MW | 368.69 |
| Rotatable Bonds | 23 |
| TPSA | 20.23 |
| LogP | 8.97 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 26 |
| Formal Charge | 0 |
| Fraction CSP3 | 1.0 |
| Exact Mass | 368.4 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Apium leptophyllum | Apiaceae | Plantae | 2860399 |
Showing of synonyms
Pentacosanol
1-Pentacosanol
Pentacosan-1-ol
Pentacosyl alcohol
N-pentacosanol
UNII-NA66I0JFTI
NA66I0JFTI
EINECS 247-427-0
CHEBI:78427
DTXSID90948922
DTXCID301377132
Iackkvbkknjzgn-uhfffaoysa-n
26040-98-2
Pentacosylalkohol
N-Pentakosylalkohol
N-pentacosyl alcohol
SCHEMBL377815
AKOS015901541
NS00051759
Q27147823
- Helal I, Galala A, et al. (2017). Bioactive Constituents from Apium leptophyllum Fruits. Journal of Pharmaceutical Research International,2017,14(3),1–8. [View]
Pubchem:
92247
Cas:
26040-98-2
Zinc:
ZINC000086040206
Chebi:
78427
Nmrshiftdb2:
60019245
Metabolights:
MTBLC78427
No compound-protein relationship available.
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.27
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.6
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- -3.98
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 2.65
- Plasma Protein Binding
- 35.07
- 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
- 4.05
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 1.32
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 2.35
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 4.21
- 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
- Toxic
- T. Pyriformis
- 6.96
- Rat (Acute)
- 1.21
- Rat (Chronic Oral)
- 2.78
- Fathead Minnow
- 4.43
- 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
- 427.14
- Hydration Free Energy
- -2.52
- Log(D) at pH=7.4
- 6.88
- Log(P)
- 11.86
- Log S
- -6.62
- Log(Vapor Pressure)
- -8.45
- Melting Point
- 78.62
- pKa Acid
- 11.99
- pKa Basic
- 6.71
| 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 | 0.7474 |