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7-hydroxydotriacontan-2-one
- Family: Plantae - Lamiaceae
- Kingdom: Plantae
- Class: Long Chain
| Canonical Smiles | CCCCCCCCCCCCCCCCCCCCCCCCCC(CCCCC(=O)C)O |
|---|---|
| InChI | InChI=1S/C32H64O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-32(34)30-27-26-28-31(2)33/h32,34H,3-30H2,1-2H3 |
| InChIKey | WOGFTQKWQRUBTE-UHFFFAOYSA-N |
| Formula | C32H64O2 |
| HBA | 2 |
| HBD | 1 |
| MW | 480.86 |
| Rotatable Bonds | 29 |
| TPSA | 37.3 |
| LogP | 10.88 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 34 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.97 |
| Exact Mass | 480.49 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Leucas aspera | Lamiaceae | Plantae | 483811 |
Showing of synonyms
7-hydroxydotriacontan-2-one
7-hydroxy-2-dotriacontanone
Pubchem:
85675297
No compound-protein relationship available.
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.13
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.94
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- -3.96
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 2.48
- Plasma Protein Binding
- 38.65
- 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
- Non-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
- 2.31
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 1.17
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 1.85
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 3.83
- 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
- -102.67
- Rat (Acute)
- 1.68
- Rat (Chronic Oral)
- 2.81
- Fathead Minnow
- 4.45
- 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
- 476.69
- Hydration Free Energy
- -2.3
- Log(D) at pH=7.4
- 6.83
- Log(P)
- 12.89
- Log S
- -6.1
- Log(Vapor Pressure)
- -10.2
- Melting Point
- 87.37
- pKa Acid
- 11.53
- pKa Basic
- 6.74