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2-methyl-5-(1-methylethyl)-phenol
- Family: Plantae - Asteraceae
- Kingdom: Plantae
- Class: Phenolic
| Canonical Smiles | CC(c1cc(O)c(cc1OCCN1CCN(CC1)c1ccccc1)C)C |
|---|---|
| InChI | InChI=1S/C22H30N2O2/c1-17(2)20-16-21(25)18(3)15-22(20)26-14-13-23-9-11-24(12-10-23)19-7-5-4-6-8-19/h4-8,15-17,25H,9-14H2,1-3H3 |
| InChIKey | RJRVSEDJCZMXML-UHFFFAOYSA-N |
| Formula | C22H30N2O2 |
| HBA | 4 |
| HBD | 1 |
| MW | 354.49 |
| Rotatable Bonds | 6 |
| TPSA | 35.94 |
| LogP | 4.03 |
| Number Rings | 3 |
| Number Aromatic Rings | 2 |
| Heavy Atom Count | 26 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.45 |
| Exact Mass | 354.23 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Acanthospermum hispidum | Asteraceae | Plantae | 182999 |
Showing of synonyms
2-methyl-5-(1-methylethyl)-phenol
103840-25-1
COR 2837
Phenol, 2-methyl-5-(1-methylethyl)-4-(2-(4-phenyl-1-piperazinyl)ethoxy)-, monohydrochloride
5-Isopropyl-2-methyl-4-phenylpiperazinylethoxyphenol hydrochloride
2-Methyl-5-(1-methylethyl)-4-(2-(4-phenyl-1-piperazinyl)ethoxy)phenol monohydrochloride
DTXSID50146088
DTXCID0068579
2-methyl-4-[2-(4-phenylpiperazin-1-yl)ethoxy]-5-propan-2-ylphenol
Hydrochloride
- 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]
CPRiL:
15946
SMILES: c1ccccc1OCCN2CCN(CC2)c3ccccc3
Level: 2
Mol. Weight: 354.49 g/mol
SMILES: C1CNCCN1CCOc2ccccc2
Level: 1
Mol. Weight: 354.49 g/mol
SMILES: c1ccccc1N2CCNCC2
Level: 1
Mol. Weight: 354.49 g/mol
SMILES: C1CNCCN1
Level: 0
Mol. Weight: 354.49 g/mol
SMILES: c1ccccc1
Level: 0
Mol. Weight: 354.49 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.61
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.68
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- -2.58
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.99
- Plasma Protein Binding
- 67.38
- 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
- Substrate
- CYP 2C9 Inhibitor
- Non-Inhibitor
- CYP 2C9 Substrate
- Substrate
- CYP 2D6 Inhibitor
- Inhibitor
- CYP 2D6 Substrate
- Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 7.89
- Organic Cation Transporter 2
- Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 1.28
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.48
- Liver Injury II
- Toxic
- hERG Blockers
- Toxic
- Daphnia Maga
- 7.46
- Micronucleos
- Toxic
- 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
- -0.32
- Rat (Acute)
- 2.44
- Rat (Chronic Oral)
- 1.66
- Fathead Minnow
- 4.39
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Toxic
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 391.91
- Hydration Free Energy
- -8.77
- Log(D) at pH=7.4
- 4.1
- Log(P)
- 4.42
- Log S
- -3.39
- Log(Vapor Pressure)
- -7.33
- Melting Point
- 125.69
- pKa Acid
- 9.23
- pKa Basic
- 7.19
No predicted protein targets found for this compound.