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2,7,10-trimethyl-dodecane
- Family: Plantae - Asteraceae
- Kingdom: Plantae
- Class: Alkane
| Canonical Smiles | CCC(CCC(CCCCC(C)C)C)C |
|---|---|
| InChI | InChI=1S/C15H32/c1-6-14(4)11-12-15(5)10-8-7-9-13(2)3/h13-15H,6-12H2,1-5H3 |
| InChIKey | JCJGCZBSINPZAJ-UHFFFAOYSA-N |
| Formula | C15H32 |
| HBA | 0 |
| HBD | 0 |
| MW | 212.42 |
| Rotatable Bonds | 9 |
| TPSA | 0.0 |
| LogP | 5.67 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 15 |
| Formal Charge | 0 |
| Fraction CSP3 | 1.0 |
| Exact Mass | 212.25 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Acanthospermum hispidum | Asteraceae | Plantae | 182999 |
Showing of synonyms
2,7,10-trimethyl-dodecane
2,7,10-Trimethyldodecane
74645-98-0
Dodecane, 2,7,10-trimethyl-
DTXSID5058642
CHEBI:84280
DTXCID9032329
2,7,10-Trimethyldodecane #
JCJGCZBSINPZAJ-UHFFFAOYSA-N
LMFA11000686
NS00095960
Q27157644
- 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]
No compound-protein relationship available.
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.32
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.15
- 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)
- 1.14
- Plasma Protein Binding
- 16.26
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Inhibitor
- CYP 1A2 Substrate
- Substrate
- CYP 2C19 Inhibitor
- Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- Inhibitor
- CYP 2C9 Substrate
- Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 9.89
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 3.41
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 0.76
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 4.97
- 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
- 5.68
- Rat (Acute)
- 1.15
- Rat (Chronic Oral)
- 1.83
- Fathead Minnow
- 4.09
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 240.84
- Hydration Free Energy
- 4.82
- Log(D) at pH=7.4
- 5.54
- Log(P)
- 8.19
- Log S
- -6.39
- Log(Vapor Pressure)
- -1.08
- Melting Point
- -61.02
- pKa Acid
- 12.77
- pKa Basic
- 10.23
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| 17-beta-hydroxysteroid dehydrogenase type 1 | P14061 | DHB1_HUMAN | Homo sapiens | 2 | 0.5557 |