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Heptan-2-one
- Family: Plantae - Capparaceae
- Kingdom: Plantae
- Class: Ketone
| Canonical Smiles | CCCCCC(=O)C |
|---|---|
| InChI | InChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3 |
| InChIKey | CATSNJVOTSVZJV-UHFFFAOYSA-N |
| Formula | C7H14O |
| HBA | 1 |
| HBD | 0 |
| MW | 114.19 |
| Rotatable Bonds | 4 |
| TPSA | 17.07 |
| LogP | 2.16 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 8 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.86 |
| Exact Mass | 114.1 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Gynandropsis gynandra | Capparaceae | Plantae | 190802 |
Showing of synonyms
Heptan-2-one
2-HEPTANONE
110-43-0
Methyl pentyl ketone
Butylacetone
Amyl methyl ketone
Methyl amyl ketone
Methyl n-amyl ketone
N-Amyl methyl ketone
N-Pentyl methyl ketone
Pentyl methyl ketone
Methyl n-pentyl ketone
Ketone, methyl pentyl
Amyl-methyl-cetone
Methyl-amyl-cetone
Ketone C-7
Methyl-n-amylketone
2-Heptanone (natural)
FEMA No. 2544
FEMA Number 2544
NSC 7313
HSDB 1122
1-Methylhexanal
2-Ketoheptane
2-Oxoheptane
EINECS 203-767-1
UNII-89VVP1B008
BRN 1699063
CCRIS 8809
CHEBI:5672
DTXSID5021916
AI3-01230
89VVP1B008
NSC-7313
DTXCID601916
EC 203-767-1
4-01-00-03318 (Beilstein Handbook Reference)
Methyl-n-amyl ketone
Methyl (n-amyl) ketone
Methylamyl ketone
MnAK
203-767-1
Methyl n-amyl ketone (acgih:osha)
Heptanone
CHEMBL18893
Amyl-methyl-cetone [French]
Methyl-amyl-cetone [French]
CAS-110-43-0
UN1110
Heptanone-2
Methylpentylketone
2-heptanal
MFCD00009513
2-Heptanone, 98%
2-Heptanone, 99%
2-HEPTANONE [MI]
N-C5H11COCH3
2-HEPTANONE [FCC]
2-HEPTANONE [FHFI]
2-HEPTANONE [HSDB]
SCHEMBL29364
2-heptanone_GurudeebanSatyavani
SCHEMBL1122991
WLN: 5V1
2-Heptanone, analytical standard
NSC7313
2-Heptanone, natural, 98%, FG
ZAA58856
Tox21_202164
Tox21_302935
BBL011381
BDBM50028842
LMFA12000004
STL146482
2-Heptanone, >=98%, FCC, FG
AKOS000120708
FM01213
UN 1110
NCGC00249180-01
NCGC00256611-01
NCGC00259713-01
VS-02935
H0037
NS00007136
EN300-21047
C08380
G84027
A802193
Q517266
N-Amyl methyl ketone [UN1110] [Flammable liquid]
InChI=1/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H
Pubchem:
8051
Cas:
110-43-0
Gnps:
CCMSLIB00000425732
Zinc:
ZINC000001531087
Kegg Ligand:
C08380
Chebi:
5672
Nmrshiftdb2:
30000764
Metabolights:
MTBLC5672
Chembl:
CHEMBL18893
Comptox:
DTXSID5021916
Pdb Ligand:
HTX
Bindingdb:
50028842
CPRiL:
26637
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
- -3.86
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.71
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.15
- Plasma Protein Binding
- 21.12
- 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
- Non-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
- 1.26
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 1.23
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 2.5
- 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
- 2.65
- Rat (Acute)
- 1.68
- Rat (Chronic Oral)
- 1.9
- Fathead Minnow
- 3.4
- 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
- 153.18
- Hydration Free Energy
- -3.16
- Log(D) at pH=7.4
- 1.85
- Log(P)
- 1.99
- Log S
- -1.67
- Log(Vapor Pressure)
- 0.37
- Melting Point
- -37.58
- pKa Acid
- 12.66
- pKa Basic
- 13.35
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| ADP-ribosylation factor 1 | P84077 | ARF1_HUMAN | Homo sapiens | 2 | 0.8273 |
| ADP-ribosylation factor 1 | P84077 | ARF1_HUMAN | Homo sapiens | 2 | 0.8273 |
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 2 | 0.7877 |
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 2 | 0.7877 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7739 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7739 |
| Sex hormone-binding globulin | P04278 | SHBG_HUMAN | Homo sapiens | 2 | 0.7699 |
| Sex hormone-binding globulin | P04278 | SHBG_HUMAN | Homo sapiens | 2 | 0.7699 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7630 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7630 |
| Transcriptional activator, LuxR/UhpA family of regulators | Q7NQP7 | Q7NQP7_CHRVO | Chromobacterium violaceum | 2 | 0.7613 |
| Transcriptional activator, LuxR/UhpA family of regulators | Q7NQP7 | Q7NQP7_CHRVO | Chromobacterium violaceum | 2 | 0.7613 |
| Phosphotriesterase | Q5KZU5 | Q5KZU5_GEOKA | Geobacillus kaustophilus | 2 | 0.7611 |
| Phosphotriesterase | Q5KZU5 | Q5KZU5_GEOKA | Geobacillus kaustophilus | 2 | 0.7611 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7598 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7598 |
| Transcriptional activator, LuxR/UhpA family of regulators | Q7NQP7 | Q7NQP7_CHRVO | Chromobacterium violaceum | 2 | 0.7576 |
| Transcriptional activator, LuxR/UhpA family of regulators | Q7NQP7 | Q7NQP7_CHRVO | Chromobacterium violaceum | 2 | 0.7576 |
| Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial | Q0QF01 | SDHA_PIG | Sus scrofa | 2 | 0.7532 |
| Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial | Q0QF01 | SDHA_PIG | Sus scrofa | 2 | 0.7532 |
| Quorum-sensing transcriptional activator | Q8XBD0 | Q8XBD0_ECO57 | Escherichia coli O157:H7 | 2 | 0.7485 |
| Quorum-sensing transcriptional activator | Q8XBD0 | Q8XBD0_ECO57 | Escherichia coli O157:H7 | 2 | 0.7485 |
| Abscisic acid receptor PYL9 | Q84MC7 | PYL9_ARATH | Arabidopsis thaliana | 2 | 0.7446 |
| Abscisic acid receptor PYL9 | Q84MC7 | PYL9_ARATH | Arabidopsis thaliana | 2 | 0.7446 |
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 2 | 0.7445 |
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 2 | 0.7445 |
| Carnitine O-acetyltransferase | P47934 | CACP_MOUSE | Mus musculus | 2 | 0.7426 |
| Carnitine O-acetyltransferase | P47934 | CACP_MOUSE | Mus musculus | 2 | 0.7426 |
| Reaction center protein L chain | P0C0Y7 | RCEH_RHOSH | Rhodobacter sphaeroides | 2 | 0.7426 |
| Reaction center protein L chain | P0C0Y7 | RCEH_RHOSH | Rhodobacter sphaeroides | 2 | 0.7426 |
| ADP-ribosylation factor 1 | P84080 | ARF1_BOVIN | Bos taurus | 2 | 0.7425 |
| ADP-ribosylation factor 1 | P84080 | ARF1_BOVIN | Bos taurus | 2 | 0.7425 |
| Abscisic acid receptor PYL2 | O80992 | PYL2_ARATH | Arabidopsis thaliana | 2 | 0.7409 |
| Abscisic acid receptor PYL2 | O80992 | PYL2_ARATH | Arabidopsis thaliana | 2 | 0.7409 |
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 2 | 0.7358 |
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 2 | 0.7358 |
| Liver carboxylesterase 1 | P23141 | EST1_HUMAN | Homo sapiens | 2 | 0.7349 |
| Liver carboxylesterase 1 | P23141 | EST1_HUMAN | Homo sapiens | 2 | 0.7349 |
| Methylketone synthase I | E0YCS2 | E0YCS2_SOLHA | Solanum habrochaites | 2 | 0.7346 |
| Methylketone synthase I | E0YCS2 | E0YCS2_SOLHA | Solanum habrochaites | 2 | 0.7346 |
| Phospholipase A2 | P00593 | PA21B_BOVIN | Bos taurus | 2 | 0.7306 |
| Phospholipase A2 | P00593 | PA21B_BOVIN | Bos taurus | 2 | 0.7306 |
| Phospholipase A2, major isoenzyme | P00592 | PA21B_PIG | Sus scrofa | 2 | 0.7280 |
| Phospholipase A2, major isoenzyme | P00592 | PA21B_PIG | Sus scrofa | 2 | 0.7280 |
| Alpha/beta hydrolase fold protein | D2J2T6 | D2J2T6_9RHIZ | Ochrobactrum sp. T63 | 2 | 0.7234 |
| Alpha/beta hydrolase fold protein | D2J2T6 | D2J2T6_9RHIZ | Ochrobactrum sp. T63 | 2 | 0.7234 |
| Genome polyprotein | O92972 | POLG_HCVJ4 | Hepatitis C virus genotype 1b | 2 | 0.7224 |
| Genome polyprotein | O92972 | POLG_HCVJ4 | Hepatitis C virus genotype 1b | 2 | 0.7224 |
| Cytochrome P450 | Q93H81 | Q93H81_STRAX | Streptomyces avermitilis | 2 | 0.7139 |
| Cytochrome P450 | Q93H81 | Q93H81_STRAX | Streptomyces avermitilis | 2 | 0.7139 |