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Pentacosane
- Family: Plantae - Polygonaceae
- Kingdom: Plantae
-
Class: Alkane
- Subclass: N-Alkane
| Canonical Smiles | CCCCCCCCCCCCCCCCCCCCCCCCC |
|---|---|
| InChI | InChI=1S/C25H52/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2/h3-25H2,1-2H3 |
| InChIKey | YKNWIILGEFFOPE-UHFFFAOYSA-N |
| Formula | C25H52 |
| HBA | 0 |
| HBD | 0 |
| MW | 352.69 |
| Rotatable Bonds | 22 |
| TPSA | 0.0 |
| LogP | 10.0 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 25 |
| Formal Charge | 0 |
| Fraction CSP3 | 1.0 |
| Exact Mass | 352.41 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Cupressus dupreziana | Cupressaceae | Plantae | 329083 |
| 2 | Rumex pictus | Polygonaceae | Plantae | 1786036 |
Showing of synonyms
Pentacosane
N-Pentacosane
629-99-2
UNII-BON9H94Y8V
BON9H94Y8V
EINECS 211-123-6
NSC 158663
NSC-158663
AI3-36478
DTXSID2060882
CHEBI:32938
HSDB 8355
CH3-(CH2)23-CH3
CH3-[CH2]23-CH3
DTXCID7043584
211-123-6
MFCD00009353
Pentacosane, 99%
(2H52)Pentacosane
Pentacosane (Standard)
Pentacosane, analytical standard
HY-N7494R
AAA62999
HY-N7494
LMFA11000582
NSC158663
AKOS015843190
DA-69050
LS-15134
DB-054365
CS-0130240
NS00010787
P0139
D91907
Q151007
2A4605C9-A088-458C-AD58-AA987FF6C408
- Ammar M.N, Ayoub A.N, et al. (2015). Phytochemical and Cytotoxic Studies of Rumex pictus Forssk. and Rumexvesicarius L.(Family Polygonaceae), Growing in Egypt. European Journal of Medicinal Plants, 2015, 10(3), 1-13. [View]
- Piovetti L, Yani A, et al. (1981). Waxes of cupressus dupreziana and cupressus sempervirens. Phytochemistry,1981,20(5),1135-1136. [View]
Pubchem:
12406
Cas:
629-99-2
Gnps:
CCMSLIB00006577249
Zinc:
ZINC000006920418
Chebi:
32938
Nmrshiftdb2:
60018549
Metabolights:
MTBLC32938
Comptox:
DTXSID2060882
No compound-protein relationship available.
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.26
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.86
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- -4.01
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 3.0
- Plasma Protein Binding
- 23.14
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Non-Substrate
- CYP 2C19 Inhibitor
- 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
- 3.99
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 1.65
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 2.0
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 5.12
- 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
- 8.86
- Rat (Acute)
- 1.2
- Rat (Chronic Oral)
- 2.9
- Fathead Minnow
- 4.62
- 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
- 402.44
- Hydration Free Energy
- 0.81
- Log(D) at pH=7.4
- 7.88
- Log(P)
- 13.78
- Log S
- -7.46
- Log(Vapor Pressure)
- -6.23
- Melting Point
- 53.48
- pKa Acid
- 12.17
- pKa Basic
- 9.34
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Peridinin-chlorophyll a protein, high-salt form | O76183 | O76183_AMPCA | Amphidinium carterae | 2 | 0.7854 |
| Peridinin-chlorophyll a protein, high-salt form | O76183 | O76183_AMPCA | Amphidinium carterae | 2 | 0.7854 |
| Albumin | P02768 | ALBU_HUMAN | Homo sapiens | 2 | 0.7697 |
| Albumin | P02768 | ALBU_HUMAN | Homo sapiens | 2 | 0.7697 |
| Beta-1 adrenergic receptor | P07700 | ADRB1_MELGA | Meleagris gallopavo | 2 | 0.7686 |
| Beta-1 adrenergic receptor | P07700 | ADRB1_MELGA | Meleagris gallopavo | 2 | 0.7686 |
| Beta-1 adrenergic receptor | P07700 | ADRB1_MELGA | Meleagris gallopavo | 2 | 0.7676 |
| Beta-1 adrenergic receptor | P07700 | ADRB1_MELGA | Meleagris gallopavo | 2 | 0.7676 |
| Retinoic acid receptor RXR-alpha | P19793 | RXRA_HUMAN | Homo sapiens | 2 | 0.7662 |
| Retinoic acid receptor RXR-alpha | P19793 | RXRA_HUMAN | Homo sapiens | 2 | 0.7662 |
| Cellular retinoic acid-binding protein 2 | P29373 | RABP2_HUMAN | Homo sapiens | 2 | 0.7417 |
| Cellular retinoic acid-binding protein 2 | P29373 | RABP2_HUMAN | Homo sapiens | 2 | 0.7417 |
| Sodium-dependent dopamine transporter | Q7K4Y6 | DAT_DROME | Drosophila melanogaster | 2 | 0.7395 |
| Sodium-dependent dopamine transporter | Q7K4Y6 | DAT_DROME | Drosophila melanogaster | 2 | 0.7395 |
| Beta-1 adrenergic receptor | P07700 | ADRB1_MELGA | Meleagris gallopavo | 2 | 0.7152 |
| Beta-1 adrenergic receptor | P07700 | ADRB1_MELGA | Meleagris gallopavo | 2 | 0.7152 |
| Bifunctional epoxide hydrolase 2 | P34913 | HYES_HUMAN | Homo sapiens | 2 | 0.7004 |
| Bifunctional epoxide hydrolase 2 | P34913 | HYES_HUMAN | Homo sapiens | 2 | 0.7004 |