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Fenchyl acetate
- Family: Plantae - Apiaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Monoterpene
| Canonical Smiles | CC(=O)OC1C2(C)CCC(C1(C)C)C2 |
|---|---|
| InChI | InChI=1S/C12H20O2/c1-8(13)14-10-11(2,3)9-5-6-12(10,4)7-9/h9-10H,5-7H2,1-4H3 |
| InChIKey | JUWUWIGZUVEFQB-UHFFFAOYSA-N |
| Formula | C12H20O2 |
| HBA | 2 |
| HBD | 0 |
| MW | 196.29 |
| Rotatable Bonds | 1 |
| TPSA | 26.3 |
| LogP | 2.76 |
| Number Rings | 2 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 14 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.92 |
| Exact Mass | 196.15 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Foeniculum vulgare | Apiaceae | Plantae | 2849586 |
Showing of synonyms
Fenchyl acetate
13851-11-1
Fenchylacetate
4057-31-2
2-Norbornanol, 1,3,3-trimethyl-, acetate
FEMA No. 3390
3,3-Dimethyl-8,9-dinorbornan-2-yl acetate
(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) acetate
I8JL13M20M
DTXSID2047197
1,3,3-trimethylbicyclo[2.2.1]heptan-2-yl acetate
NSC-404295
Bicyclo(2.2.1)heptan-2-ol, 1,3,3-trimethyl-, acetate
Bicyclo[2.2.1]heptan-2-ol, 1,3,3-trimethyl-, acetate
Bicyclo(2.2.1)heptan-2-ol, 1,3,3-trimethyl-, 2-acetate
1,3,3-Trimethylbicyclo(2.2.1)heptan-2-yl acetate
1,3,3-Trimethyl-2-norbornanyl acetate
UNII-I8JL13M20M
EINECS 237-588-5
NSC 404295
BRN 1867370
AI3-17540
EC 807-751-0
2-06-00-00079 (Beilstein Handbook Reference)
(1R)-(+)-Fenchyl acetate
SCHEMBL184488
FENCHYL ACETATE [FHFI]
Bicyclo(2.2.1)heptan-2-ol, 1,3,3-trimethl-, acetate
CHEMBL3186375
DTXCID0027197
(+/-)-FENCHYL ACETATE
CHEBI:172037
Bicyclo(2.2.1)heptan-2-ol, 1,3,3-trimethyl-, acetate, endo-
Tox21_302571
1,3-Trimethyl-2-norbornanyl acetate
NSC404295
AKOS040751785
2-Norbornanol,3,3-trimethyl-, acetate
NCGC00256782-01
WLN: L55 ATJ B1 COV1 D1 D1
CAS-13851-11-1
NS00003164
1,3,3-Trimethylbicyclo[2.2.1]hept-2-yl acetate #
Bicyclo[2.2.1]heptan-2-ol,3,3-trimethyl-, acetate
Q27280577
Bicyclo[2.2.1]heptan-2-ol, 1,3,3-trimethyl-, acetate, (1S-exo)-
- Zoubiri S, Baaliouamer A, et al. (2014). Chemical composition and larvicidal activity of Algerian Foeniculum vulgare seed essential oil. Arabian Journal of Chemistry,2014,7,480-485. [View]
Pubchem:
107217
Cas:
13851-11-1
Chebi:
172037
Nmrshiftdb2:
60031897
Chembl:
CHEMBL3186375
Comptox:
DTXSID2047197
CPRiL:
168400
SMILES: C12CC(CC1)CC2
Level: 0
Mol. Weight: 196.29 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.57
- 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
- -2.47
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.5
- Plasma Protein Binding
- 18.98
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Non-Substrate
- CYP 2C19 Inhibitor
- Non-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
- 13.7
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 1.53
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 0.11
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 4.45
- 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
- 2.43
- Rat (Acute)
- 1.6
- Rat (Chronic Oral)
- 1.49
- Fathead Minnow
- 3.87
- 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
- 239.67
- Hydration Free Energy
- -2.5
- Log(D) at pH=7.4
- 2.99
- Log(P)
- 3.17
- Log S
- -3.52
- Log(Vapor Pressure)
- -1.5
- Melting Point
- 20.31
- pKa Acid
- 11.77
- pKa Basic
- 6.81
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7633 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7633 |
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 2 | 0.7481 |
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 2 | 0.7481 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 2 | 0.7407 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 2 | 0.7407 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7359 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7359 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 2 | 0.7358 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 2 | 0.7358 |
| 3-alpha-hydroxysteroid dehydrogenase | P23457 | DIDH_RAT | Rattus norvegicus | 2 | 0.7235 |
| 3-alpha-hydroxysteroid dehydrogenase | P23457 | DIDH_RAT | Rattus norvegicus | 2 | 0.7235 |
| Steroid 21-hydroxylase | P08686 | CP21A_HUMAN | Homo sapiens | 2 | 0.7191 |
| Steroid 21-hydroxylase | P08686 | CP21A_HUMAN | Homo sapiens | 2 | 0.7191 |
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 2 | 0.7189 |
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 2 | 0.7189 |
| Retinoic acid receptor RXR-alpha | P19793 | RXRA_HUMAN | Homo sapiens | 2 | 0.7183 |
| Retinoic acid receptor RXR-alpha | P19793 | RXRA_HUMAN | Homo sapiens | 2 | 0.7183 |
| Sulfotransferase 2A1 | Q06520 | ST2A1_HUMAN | Homo sapiens | 2 | 0.7175 |
| Sulfotransferase 2A1 | Q06520 | ST2A1_HUMAN | Homo sapiens | 2 | 0.7175 |
| Sulfotransferase 2B1 | O00204 | ST2B1_HUMAN | Homo sapiens | 2 | 0.7169 |
| Sulfotransferase 2B1 | O00204 | ST2B1_HUMAN | Homo sapiens | 2 | 0.7169 |
| Trichodiene synthase | P13513 | TRI5_FUSSP | Fusarium sporotrichioides | 2 | 0.7086 |
| Trichodiene synthase | P13513 | TRI5_FUSSP | Fusarium sporotrichioides | 2 | 0.7086 |
| Mycinamicin III 3''-O-methyltransferase | Q49492 | MYCF_MICGR | Micromonospora griseorubida | 2 | 0.7016 |
| Mycinamicin III 3''-O-methyltransferase | Q49492 | MYCF_MICGR | Micromonospora griseorubida | 2 | 0.7016 |