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Tetracosan-1-ol
- Family: Plantae - Fagaceae
- Kingdom: Plantae
- Class: Fatty Alcohol
| Canonical Smiles | CCCCCCCCCCCCCCCCCCCCCCCCO |
|---|---|
| InChI | InChI=1S/C24H50O/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/h25H,2-24H2,1H3 |
| InChIKey | TYWMIZZBOVGFOV-UHFFFAOYSA-N |
| Formula | C24H50O |
| HBA | 1 |
| HBD | 1 |
| MW | 354.66 |
| Rotatable Bonds | 22 |
| TPSA | 20.23 |
| LogP | 8.58 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 25 |
| Formal Charge | 0 |
| Fraction CSP3 | 1.0 |
| Exact Mass | 354.39 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Quercus suber | Fagaceae | Plantae | 58331 |
Showing of synonyms
Tetracosan-1-ol
1-Tetracosanol
506-51-4
LIGNOCERYL ALCOHOL
N-Tetracosanol
Lignocerol
Tetracosyl alcohol
Lignoceric alcohol
N-Tetracosanol-1
HSDB 5674
UNII-2N0PI37IOC
EINECS 208-043-9
2N0PI37IOC
NSC 93768
NSC-93768
DTXSID8027161
CHEBI:77413
EC 208-043-9
DTXCID107161
TETRACOSANOL (CONSTITUENT OF SAW PALMETTO)
208-043-9
Tetracosanol
MFCD00042662
1-Tetracosanol 10 microg/mL in Methyl-tert-butyl ether
SCHEMBL17228
LIGNOCERYL ALCOHOL [HSDB]
NSC93768
LMFA05000222
AKOS015839851
HY-W127492
AS-56560
BP-41337
Lignoceryl alcohol, >=99% (capillary GC)
CS-0185720
NS00007752
T0593
T72542
Q2806593
TETRACOSANOL (CONSTITUENT OF SAW PALMETTO) [DSC]
Pubchem:
10472
Cas:
506-51-4
Zinc:
ZINC000059724995
Chebi:
77413
Nmrshiftdb2:
60018730
Metabolights:
MTBLC77413
Comptox:
DTXSID8027161
CPRiL:
418072
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
- -3.59
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- -3.94
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 2.59
- Plasma Protein Binding
- 34.22
- 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
- 4.27
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 1.37
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 2.36
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 4.16
- 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
- 7.73
- Rat (Acute)
- 1.17
- Rat (Chronic Oral)
- 2.74
- Fathead Minnow
- 4.38
- 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
- 417.11
- Hydration Free Energy
- -1.82
- Log(D) at pH=7.4
- 6.65
- Log(P)
- 11.33
- Log S
- -6.57
- Log(Vapor Pressure)
- -8.11
- Melting Point
- 76.95
- pKa Acid
- 11.9
- 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 | 0.7451 |