Select a section from the left sidebar
Tricosan-1-ol
- Family: Plantae - Lamiaceae
- Kingdom: Plantae
-
Class: Alkaloid
- Subclass: Stachydrine Alkaloid
| Canonical Smiles | CCCCCCCCCCCCCCCCCCCCCCCO |
|---|---|
| InChI | InChI=1S/C23H48O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24/h24H,2-23H2,1H3 |
| InChIKey | FPLNRAYTBIFSFW-UHFFFAOYSA-N |
| Formula | C23H48O |
| HBA | 1 |
| HBD | 1 |
| MW | 340.64 |
| Rotatable Bonds | 21 |
| TPSA | 20.23 |
| LogP | 8.19 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 24 |
| Formal Charge | 0 |
| Fraction CSP3 | 1.0 |
| Exact Mass | 340.37 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Moluccella laevis | Lamiaceae | Plantae | 483851 |
Showing of synonyms
Tricosan-1-ol
1-TRICOSANOL
K22080OPOX
UNII-K22080OPOX
CHEBI:78411
DTXSID00185260
EINECS 221-527-4
DTXCID10107751
Fplnraytbifsfw-uhfffaoysa-n
3133-01-5
Tricosanol
Tricosyl alcohol
N-Tricosanol
MFCD00044484
1-Tricosanol 10 microg/mL in Methyl-tert-butyl ether
N-tricosyl alcohol
SCHEMBL377279
AKOS015839840
HY-W127448
BP-41336
DB-048012
CS-0185680
NS00046050
T0403
D92333
Q27147813
Pubchem:
18431
Cas:
3133-01-5
Zinc:
ZINC000086001453
Chebi:
78411
Nmrshiftdb2:
60018854
Metabolights:
MTBLC78411
Comptox:
DTXSID00185260
No compound-protein relationship available.
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.23
- 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
- -3.89
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 2.53
- Plasma Protein Binding
- 33.54
- 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
- 4.45
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 1.41
- 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
- 4.11
- 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
- 8.05
- Rat (Acute)
- 1.13
- Rat (Chronic Oral)
- 2.69
- Fathead Minnow
- 4.32
- 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
- 406.88
- Hydration Free Energy
- -1.31
- Log(D) at pH=7.4
- 6.45
- Log(P)
- 10.81
- Log S
- -6.52
- Log(Vapor Pressure)
- -7.71
- Melting Point
- 75.0
- pKa Acid
- 11.8
- pKa Basic
- 6.71