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2-nonadecanone
- Family: Plantae - Asteraceae
- Kingdom: Plantae
- Class: Aliphatic Ketone
| Canonical Smiles | CCCCCCCCCCCCCCCCCC(=O)C |
|---|---|
| InChI | InChI=1S/C19H38O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(2)20/h3-18H2,1-2H3 |
| InChIKey | IEDKVDCIEARIIU-UHFFFAOYSA-N |
| Formula | C19H38O |
| HBA | 1 |
| HBD | 0 |
| MW | 282.51 |
| Rotatable Bonds | 16 |
| TPSA | 17.07 |
| LogP | 6.84 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 20 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.95 |
| Exact Mass | 282.29 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Acanthospermum hispidum | Asteraceae | Plantae | 182999 |
Showing of synonyms
2-nonadecanone
Nonadecan-2-one
Nonadeca-2-one
Methyl heptadecyl ketone
EINECS 211-102-1
AI3-36474
DTXSID70212077
DTXCID70134568
211-102-1
Iedkvdcieariiu-uhfffaoysa-n
629-66-3
Heptadecyl methyl ketone
SCHEMBL162684
CHEBI:88668
LMFA12000051
MFCD00026671
DB-054352
CS-0362556
NS00043228
F87377
Q27160551
- Mihigo SO, Masesane IB, et al. (2015). Preliminary GC-MS Profiling and Anti-bacterial activity Investigation of Tridax procumbensLinn. (Asteraceae). International Journal of Chemistry and Aquatic Sciences, 2015, 1(1), 55-64. [View]
Pubchem:
69423
Cas:
629-66-3
Zinc:
ZINC000062234010
Chebi:
88668
Nmrshiftdb2:
60019589
Comptox:
DTXSID70212077
No compound-protein relationship available.
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.02
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.93
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -3.24
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 2.07
- Plasma Protein Binding
- 33.87
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- 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
- 5.83
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 1.88
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 2.2
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 4.33
- 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
- 7.12
- Rat (Acute)
- 1.25
- Rat (Chronic Oral)
- 2.38
- Fathead Minnow
- 4.17
- 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
- 342.85
- Hydration Free Energy
- -0.51
- Log(D) at pH=7.4
- 5.62
- Log(P)
- 8.11
- Log S
- -5.94
- Log(Vapor Pressure)
- -5.44
- Melting Point
- 59.75
- pKa Acid
- 10.99
- pKa Basic
- 10.27
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Beta-lactoglobulin | P02754 | LACB_BOVIN | Bos taurus | 2 | 0.6166 |
| Integrin alpha-L | P20701 | ITAL_HUMAN | Homo sapiens | 2 | 0.6099 |
| Aldo-keto reductase family 1 member C1 | Q04828 | AK1C1_HUMAN | Homo sapiens | 2 | 0.6051 |
| Retinol-binding protein 4 | P18902 | RET4_BOVIN | Bos taurus | 2 | 0.6050 |
| Mineralocorticoid receptor | P08235 | MCR_HUMAN | Homo sapiens | 2 | 0.5853 |
| ADP-ribosylation factor 1 | P84077 | ARF1_HUMAN | Homo sapiens | 1 | 0.5705 |
| Progesterone receptor | P06401 | PRGR_HUMAN | Homo sapiens | 2 | 0.5670 |
| Progesterone receptor | P06401 | PRGR_HUMAN | Homo sapiens | 2 | 0.5648 |
| Mineralocorticoid receptor | P08235 | MCR_HUMAN | Homo sapiens | 2 | 0.5620 |
| Mineralocorticoid receptor | P08235 | MCR_HUMAN | Homo sapiens | 2 | 0.5605 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 2 | 0.5566 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.5314 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 1 | 0.5198 |
| ADP-ribosylation factor 1 | P84080 | ARF1_BOVIN | Bos taurus | 1 | 0.5120 |
| Alanine aminotransferase | Q9P9M8 | Q9P9M8_9EURY | Pyrococcus furiosus | 1 | 0.5102 |
| Aldo-keto reductase family 1 member C3 | P42330 | AK1C3_HUMAN | Homo sapiens | 2 | 0.5089 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 1 | 0.5044 |
| Sex hormone-binding globulin | P04278 | SHBG_HUMAN | Homo sapiens | 1 | 0.5039 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 1 | 0.5016 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 1 | 0.5011 |