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1-heptatriacotanol
- Family: Plantae - Fagaceae
- Kingdom: Plantae
- Class: Fatty Alcohol
| Canonical Smiles | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO |
|---|---|
| InChI | InChI=1S/C37H76O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38/h38H,2-37H2,1H3 |
| InChIKey | ZGJKNMPTVDDRRH-UHFFFAOYSA-N |
| Formula | C37H76O |
| HBA | 1 |
| HBD | 1 |
| MW | 537.01 |
| Rotatable Bonds | 35 |
| TPSA | 20.23 |
| LogP | 13.65 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 38 |
| Formal Charge | 0 |
| Fraction CSP3 | 1.0 |
| Exact Mass | 536.59 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Quercus suber | Fagaceae | Plantae | 58331 |
Showing of synonyms
1-heptatriacotanol
1-Heptatriacontanol
Heptatriacontan-1-ol
105794-58-9
1-Heptatriaconatal
1-Heptatriacontanol #
SCHEMBL868440
QSPL 090
DTXSID40336890
ZGJKNMPTVDDRRH-UHFFFAOYSA-N
NS00099800
No compound-protein relationship available.
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.24
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.67
- 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)
- 3.1
- Plasma Protein Binding
- 47.45
- 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
- 3.21
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 0.92
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 2.21
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 4.54
- 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
- -1043.92
- Rat (Acute)
- 1.41
- Rat (Chronic Oral)
- 3.34
- Fathead Minnow
- 8.21
- 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
- 509.83
- Hydration Free Energy
- -2.99
- Log(D) at pH=7.4
- 9.44
- Log(P)
- 18.24
- Log S
- -7.19
- Log(Vapor Pressure)
- -11.55
- Melting Point
- 96.19
- pKa Acid
- 13.23
- pKa Basic
- 6.85
No predicted protein targets found for this compound.