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Triacetonamine
- Family: Plantae - Chenopodiaceae
- Kingdom: Plantae
- Class: Alkaloid
| Canonical Smiles | O=C1CC(C)(C)NC(C1)(C)C |
|---|---|
| InChI | InChI=1S/C9H17NO/c1-8(2)5-7(11)6-9(3,4)10-8/h10H,5-6H2,1-4H3 |
| InChIKey | JWUXJYZVKZKLTJ-UHFFFAOYSA-N |
| Formula | C9H17NO |
| HBA | 2 |
| HBD | 1 |
| MW | 155.24 |
| Rotatable Bonds | 0 |
| TPSA | 29.1 |
| LogP | 1.5 |
| Number Rings | 1 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 11 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.89 |
| Exact Mass | 155.13 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Salsola tetrandra | Chenopodiaceae | Plantae | 264975 |
Showing of synonyms
Triacetonamine
826-36-8
2,2,6,6-tetramethylpiperidin-4-one
2,2,6,6-Tetramethyl-4-piperidone
Triacetonamin
Triacetone amine
Vincubine
Vincubina
Tempidon
Trojacetonoaminy
2,2,6,6-Tetramethyl-4-oxopiperidine
4-Piperidinone, 2,2,6,6-tetramethyl-
2,2,6,6-Tetramethylpiperidone
4-Oxo-2,2,6,6-tetramethylpiperidine
2,2,6,6-Tetramethylpiperidinone
TMPone
Trojacetonoaminy [Polish]
Tetramethylpiperidinone
NSC 16579
4-Oxo-2,2,6,6-tetramethyl-4-piperidone
EINECS 212-554-2
4-PIPERIDONE, 2,2,6,6-TETRAMETHYL-
BRN 0112665
DTXSID4041527
2K4430S3XP
NSC-16579
IKH-19
DTXCID2021527
JWUXJYZVKZKLTJ-UHFFFAOYSA-
EC 212-554-2
5-21-06-00538 (Beilstein Handbook Reference)
212-554-2
Inchi=1/c9h17no/c1-8(2)5-7(11)6-9(3,4)10-8/h10h,5-6h2,1-4h3
2,2,6,6-Tetramethyl-4-piperidinone
Odoratine
Triacetoneamine
2,2,6,6-Tetramethyl-piperidin-4-one
4-OXO-2,2,6,6-TETRAMETHYLPIPERIDINE (D17, 15N)
UNII-2K4430S3XP
Odoratin?
Ikh 196
Oprea1_386573
SCHEMBL38953
2,2,6,6-tetramethylpiperidone-4-toluene-p- sulfonate
CHEMBL117614
2,6,6-Tetramethyl-4-piperidone
CHEBI:177813
2,6,6-Tetramethyl-4-piperidinone
2,2,6,6-teramethyl-4-piperidone
HY-N1131
NSC16579
STR06804
2,2,6,6-Tetramethyl-g-piperidone
2,6,6-Tetramethyl-4-oxopiperidine
Tox21_300816
2,2,6,6-Tetramethyl-4 piperidone
CCG-44306
MFCD00005975
STK256617
AKOS000120903
AC-2702
SB74533
2,2,6, 6-Tetramethyl-4-piperidinone
NCGC00248182-01
NCGC00248182-02
NCGC00254720-01
CAS-826-36-8
DA-60001
Piperidine, 2,2,6,6-tetramethyl-4-oxo-
2,2,6,6-Tetramethyl-4-piperidone, 95%
TO0127900
CS-0016419
NS00008501
S4859
T1424
EN300-18105
P19976
AB00375601-03
Q6120732
SR-01000634150-1
F8889-5387
Z1250100692
- Karawya MS, Wassel GM, et al. (1971). Isolation of triacetonamine from Salsola tetrandra. Phytochemistry,1971,10(12),3303-3304. [View]
Pubchem:
13220
Cas:
826-36-8
Gnps:
CCMSLIB00005776987
Zinc:
ZINC000001747064
Chebi:
177813
Nmrshiftdb2:
20207545
Chembl:
CHEMBL117614
Comptox:
DTXSID4041527
CPRiL:
6137
SMILES: O=C1CCNCC1
Level: 0
Mol. Weight: 155.24 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.69
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.15
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.46
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.0
- Plasma Protein Binding
- 14.25
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Substrate
- CYP 2C19 Inhibitor
- Non-Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- Inhibitor
- CYP 2C9 Substrate
- Non-Substrate
- CYP 2D6 Inhibitor
- Inhibitor
- CYP 2D6 Substrate
- Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 9.99
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.02
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 0.74
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 4.68
- 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
- 2.89
- Rat (Acute)
- 2.45
- Rat (Chronic Oral)
- 1.44
- Fathead Minnow
- 2.95
- 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
- 213.5
- Hydration Free Energy
- -7.31
- Log(D) at pH=7.4
- 0.59
- Log(P)
- 0.42
- Log S
- 0.39
- Log(Vapor Pressure)
- -1.15
- Melting Point
- 68.32
- pKa Acid
- 8.65
- pKa Basic
- 6.53
No predicted protein targets found for this compound.