Select a section from the left sidebar
1-dotriacontanol
- Family: Plantae - Lamiaceae
- Kingdom: Plantae
- Class: Long Chain
| Canonical Smiles | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO |
|---|---|
| InChI | InChI=1S/C32H66O/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/h33H,2-32H2,1H3 |
| InChIKey | QOEHNLSDMADWEF-UHFFFAOYSA-N |
| Formula | C32H66O |
| HBA | 1 |
| HBD | 1 |
| MW | 466.88 |
| Rotatable Bonds | 30 |
| TPSA | 20.23 |
| LogP | 11.7 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 33 |
| Formal Charge | 0 |
| Fraction CSP3 | 1.0 |
| Exact Mass | 466.51 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Leucas aspera | Lamiaceae | Plantae | 483811 |
Showing of synonyms
1-dotriacontanol
Dotriacontanol
Dotriacontan-1-ol
UNII-82J5YYF71H
82J5YYF71H
NSC-53834
CHEBI:77414
DTXSID10873227
NSC 53834
DTXCID60820827
79554-32-8
6624-79-9
N-Dotriacontanol
Laccerol
Dotriacontyl alcohol
NSC53834
SCHEMBL15716
QOEHNLSDMADWEF-UHFFFAOYSA-N
HY-N9976
LMFA05000458
AKOS028108599
DB-312106
CS-0227077
Q4545776
Pubchem:
96117
Cas:
79554-32-8
Zinc:
ZINC000062240776
Chebi:
77414
Nmrshiftdb2:
60018853
Metabolights:
MTBLC77414
Comptox:
DTXSID10873227
CPRiL:
420086
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.3
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.62
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- -4.25
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 2.92
- Plasma Protein Binding
- 41.79
- 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
- 3.44
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 1.07
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 2.3
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 4.45
- 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
- -79.5
- Rat (Acute)
- 1.36
- Rat (Chronic Oral)
- 3.1
- Fathead Minnow
- 4.64
- 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
- 492.51
- Hydration Free Energy
- -2.41
- Log(D) at pH=7.4
- 8.35
- Log(P)
- 15.57
- Log S
- -6.96
- Log(Vapor Pressure)
- -10.54
- Melting Point
- 89.23
- pKa Acid
- 12.73
- pKa Basic
- 6.78
No predicted protein targets found for this compound.