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Pyranton
- Family: Plantae - Apiaceae
- Kingdom: Plantae
- Class: Acetone Alcohol
| Canonical Smiles | CC(=O)CC(O)(C)C |
|---|---|
| InChI | InChI=1S/C6H12O2/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3 |
| InChIKey | SWXVUIWOUIDPGS-UHFFFAOYSA-N |
| Formula | C6H12O2 |
| HBA | 2 |
| HBD | 1 |
| MW | 116.16 |
| Rotatable Bonds | 2 |
| TPSA | 37.3 |
| LogP | 0.74 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 8 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.83 |
| Exact Mass | 116.08 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Ammodaucus leucotrichus | Apiaceae | Plantae | 79158 |
Showing of synonyms
Pyranton
Diacetone alcohol
4-HYDROXY-4-METHYL-2-PENTANONE
123-42-2
4-Hydroxy-4-methylpentan-2-one
Diacetonalkohol
Diketone alcohol
Diacetonalcohol
Diacetone
Tyranton
2-Pentanone, 4-hydroxy-4-methyl-
Acetonyldimethylcarbinol
Diacetone-alcool
Pyranton A
Diacetonalcool
2-Methyl-2-pentanol-4-one
Diacetonyl alcohol
4-Hydroxy-2-keto-4-methylpentane
4-Idrossi-4-metil-pentan-2-one
Dimethyl acetonyl carbinol
4-Hydroxy-4-methylpentanone-2
Caswell No. 280
2-Hydroxy-2-methyl-4-pentanone
4-Hydroxy-4-methyl-pentan-2-on
4-Hydroxy-4-methyl pentan-2-one
NSC 9005
CCRIS 6177
HSDB 1152
UNII-Q7WP157PTD
EINECS 204-626-7
Q7WP157PTD
EPA Pesticide Chemical Code 033901
BRN 1740440
DTXSID6024917
CHEBI:55381
AI3-00045
NSC-9005
DTXCID304917
EC 204-626-7
4-01-00-04023 (Beilstein Handbook Reference)
DIACETONE ALCOHOL, (FLAMMABLE LIQUID LABEL)
DIACETONE ALCOHOL, (COMBUSTIBLE LIQUID LABEL)
204-626-7
Diacetone alcohol (acgih:osha)
Pyraton
4-Hydroxy-4-methylpentanone
4-Methyl-2-pentanon-4-ol
4-Methyl-4-hydroxy-2-pentanone
(CH3)2C(OH)CH2C(O)CH3
Diacetonealcool
Diacetonalcohol [Dutch]
Diacetonalcool [Italian]
Diacetonalkohol [German]
Diacetone-alcool [French]
CAS-123-42-2
Pentanone, 4-hydroxy-4-methyl-
UN1148
4-Idrossi-4-metil-pentan-2-one [Italian]
4-hydroxy-4-methyl-pentan-2-one
4-Hydroxy-4-methyl-pentan-2-on [German, Dutch]
MFCD00004471
Diacetonalkohol(german)
Diacetone alcohol [UN1148] [Flammable liquid]
SCHEMBL28494
2-Methyl-3-pentanol-4-one
Hydroxy-4-methyl-2-pentanone
DIACETONE ALCOHOL [MI]
4-hydroxy4-methyl-2-pentanone
CHEMBL3182048
NSC9005
4-methyl-4-oxidanyl-pentan-2-one
AAA12342
Tox21_201266
Tox21_303479
BBL027463
LMFA12000071
STL146354
AKOS005721167
UN 1148
4-Hydroxy-4-methyl-2-pentanone, 99%
WLN: QX1 & 1 & 1V1
NCGC00249012-01
NCGC00257419-01
NCGC00258818-01
VS-08543
DB-062159
H0272
NS00001204
EN300-19341
4-HYDROXY-4-METHYL-2-PENTANONE [HSDB]
4-Hydroxy-4-methyl-pentan-2-on(GERMAN, DUTCH)
A805073
Diacetone alcohol [UN1148] [Flammable liquid]
Q421486
4-Hydroxy-4-methyl-2-pentanone, analytical standard
F0001-0366
InChI=1/C6H12O2/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H
Diacetone Alcohol, Pharmaceutical Secondary Standard
Certified Reference Material
- Gherraf N, Zellagui A, et al. (2013). Chemical constituents and antimicrobial activity of essential oils of Ammodaucus leucotricus. Arabian Journal of Chemistry, 2013, in press. [View]
Pubchem:
31256
Cas:
123-42-2
Zinc:
ZINC000001648359
Chebi:
55381
Nmrshiftdb2:
10020694
Metabolights:
MTBLC55381
Chembl:
CHEMBL3182048
Comptox:
DTXSID6024917
CPRiL:
228364
No scaffolds available.
Antimicrobial
Absorption
- Caco-2 (logPapp)
- -4.49
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.63
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.66
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- -0.04
- Plasma Protein Binding
- 14.14
- 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
- Non-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
- 6.66
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.26
- Biodegradation
- Toxic
- Carcinogenesis
- Toxic
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 1.29
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 1.63
- 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
- 1.58
- Rat (Acute)
- 1.61
- Rat (Chronic Oral)
- 1.69
- Fathead Minnow
- 2.56
- 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
- 167.77
- Hydration Free Energy
- -7.58
- Log(D) at pH=7.4
- -0.22
- Log(P)
- 0.03
- Log S
- 0.64
- Log(Vapor Pressure)
- -0.39
- Melting Point
- -17.23
- pKa Acid
- 11.46
- pKa Basic
- 6.32
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Trichothecene 15-O-acetyltransferase TRI3 | Q9C1B7 | TRI3_FUSSP | Fusarium sporotrichioides | 3 | 0.9827 |
| Trichothecene 15-O-acetyltransferase TRI3 | Q9C1B7 | TRI3_FUSSP | Fusarium sporotrichioides | 3 | 0.9827 |
| ADP-ribosylation factor 1 | P84077 | ARF1_HUMAN | Homo sapiens | 2 | 0.8331 |
| ADP-ribosylation factor 1 | P84077 | ARF1_HUMAN | Homo sapiens | 2 | 0.8331 |
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 2 | 0.7798 |
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 2 | 0.7798 |
| 2-aminohexano-6-lactam racemase | Q7M181 | ACLR_ACHOB | Achromobacter obae | 3 | 0.7724 |
| 2-aminohexano-6-lactam racemase | Q7M181 | ACLR_ACHOB | Achromobacter obae | 3 | 0.7724 |
| Chitinase | Q54276 | Q54276_SERMA | Serratia marcescens | 3 | 0.7651 |
| Chitinase | Q54276 | Q54276_SERMA | Serratia marcescens | 3 | 0.7651 |
| Sex hormone-binding globulin | P04278 | SHBG_HUMAN | Homo sapiens | 2 | 0.7594 |
| Sex hormone-binding globulin | P04278 | SHBG_HUMAN | Homo sapiens | 2 | 0.7594 |
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 2 | 0.7573 |
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 2 | 0.7573 |
| ADP-ribosylation factor 1 | P84080 | ARF1_BOVIN | Bos taurus | 2 | 0.7489 |
| ADP-ribosylation factor 1 | P84080 | ARF1_BOVIN | Bos taurus | 2 | 0.7489 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7267 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7267 |
| Liver carboxylesterase 1 | P23141 | EST1_HUMAN | Homo sapiens | 2 | 0.7261 |
| Liver carboxylesterase 1 | P23141 | EST1_HUMAN | Homo sapiens | 2 | 0.7261 |
| Avidin | P02701 | AVID_CHICK | Gallus gallus | 3 | 0.7225 |
| Avidin | P02701 | AVID_CHICK | Gallus gallus | 3 | 0.7225 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7217 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7217 |
| TamL | D3Y1I2 | D3Y1I2_9ACTN | Streptomyces sp. 307-9 | 2 | 0.7209 |
| TamL | D3Y1I2 | D3Y1I2_9ACTN | Streptomyces sp. 307-9 | 2 | 0.7209 |
| 3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase | P19992 | HSD_STREX | Streptomyces exfoliatus | 2 | 0.7175 |
| 3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase | P19992 | HSD_STREX | Streptomyces exfoliatus | 2 | 0.7175 |
| Chorismate mutase AroH | P19080 | AROH_BACSU | Bacillus subtilis | 2 | 0.7173 |
| Chorismate mutase AroH | P19080 | AROH_BACSU | Bacillus subtilis | 2 | 0.7173 |
| Avidin | P02701 | AVID_CHICK | Gallus gallus | 3 | 0.7169 |
| Avidin | P02701 | AVID_CHICK | Gallus gallus | 3 | 0.7169 |
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 2 | 0.7142 |
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 2 | 0.7142 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7120 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7120 |
| Vitamin D-binding protein | P02774 | VTDB_HUMAN | Homo sapiens | 2 | 0.7080 |
| Vitamin D-binding protein | P02774 | VTDB_HUMAN | Homo sapiens | 2 | 0.7080 |
| 11-beta-hydroxysteroid dehydrogenase 1 | P28845 | DHI1_HUMAN | Homo sapiens | 2 | 0.7073 |
| 11-beta-hydroxysteroid dehydrogenase 1 | P28845 | DHI1_HUMAN | Homo sapiens | 2 | 0.7073 |
| Branched-chain-amino-acid aminotransferase, mitochondrial | O15382 | BCAT2_HUMAN | Homo sapiens | 2 | 0.7049 |
| Branched-chain-amino-acid aminotransferase, mitochondrial | O15382 | BCAT2_HUMAN | Homo sapiens | 2 | 0.7049 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 3 | 0.7028 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 3 | 0.7028 |