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Methylphenylacetate
- Family: Plantae - Chenopodiaceae
- Kingdom: Plantae
- Class: Phenyl Acid Ester
| Canonical Smiles | COC(=O)Cc1ccccc1 |
|---|---|
| InChI | InChI=1S/C9H10O2/c1-11-9(10)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3 |
| InChIKey | CRZQGDNQQAALAY-UHFFFAOYSA-N |
| Formula | C9H10O2 |
| HBA | 2 |
| HBD | 0 |
| MW | 150.18 |
| Rotatable Bonds | 2 |
| TPSA | 26.3 |
| LogP | 1.4 |
| Number Rings | 1 |
| Number Aromatic Rings | 1 |
| Heavy Atom Count | 11 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.22 |
| Exact Mass | 150.07 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Haloxylon scoparium | Chenopodiaceae | Plantae | 1665493 |
Showing of synonyms
Methylphenylacetate
METHYL PHENYLACETATE
101-41-7
Methyl 2-phenylacetate
Methyl benzeneacetate
Phenylacetic Acid Methyl Ester
Methyl alpha-toluate
Methyl phenylethanoate
Methyl benzeneethanoate
Phenylacetic acid, methyl ester
Acetic acid, phenyl-, methyl ester
FEMA No. 2733
EINECS 202-940-9
UNII-D4PDC41X96
NSC 401667
D4PDC41X96
DTXSID1044352
AI3-01971
NSC-9405
NSC-401667
DTXCID9024352
HSDB 8384
EC 202-940-9
Flavor and Extract Manufacturers' Association No. 2733
202-940-9
Benzeneacetic acid, methyl ester
Phenyl-acetic acid methyl ester
Methyl .alpha.-toluate
WLN: 1OV1R
Methyl 2-phenyl acetate
Mephaneine
Methyl a-toluate
Methy phenylacetate
Methyl benzylformate
Methyl-2-phenylacetate
SCHEMBL4675
CHEMBL3189123
2-Phenylacetic acid methyl ester
FEMA 2733
Methyl ester of Phenylacetic acid
NSC9405
CHEBI:167404
METHYL PHENYLACETATE [FCC]
METHYL PHENYLACETATE [FHFI]
Alpha-phenylacetic acid methyl ester
Tox21_300792
BBL010506
MFCD00008453
NSC401667
STL146152
AKOS000119976
CS-W018528
FM14516
Methyl phenylacetate, analytical standard
NCGC00248170-01
NCGC00254696-01
CAS-101-41-7
HY-76063
Methyl phenylacetate, >=98%, FCC, FG
PD157967
PHENYLACETIC ACID METHYL ESTER [MI]
NS00001353
P0125
D77850
Methyl phenylacetate, ReagentPlus(R), >=99%
Q390681
Methyl phenylacetate, Vetec(TM) reagent grade, 98%
InChI=1/C9H10O2/c1-11-9(10)7-8-5-3-2-4-6-8/h2-6H,7H2,1H
Pubchem:
7559
Cas:
101-41-7
Zinc:
ZINC000000388061
Chebi:
167404
Nmrshiftdb2:
20000363
Chembl:
CHEMBL3189123
Comptox:
DTXSID1044352
CPRiL:
59059
SMILES: c1ccccc1
Level: 0
Mol. Weight: 150.18 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.34
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.700
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -3.0
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.340
- Plasma Protein Binding
- 28.1
- 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
- Non-Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 6.760
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 0.830
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 1.170
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 3.750
- 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
- 2.910
- Rat (Acute)
- 1.920
- Rat (Chronic Oral)
- 2.220
- Fathead Minnow
- 3.880
- 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
- 220.970
- Hydration Free Energy
- -5.510
- Log(D) at pH=7.4
- 1.960
- Log(P)
- 1.85
- Log S
- -1.89
- Log(Vapor Pressure)
- -1.27
- Melting Point
- 3.05
- pKa Acid
- 12.43
- pKa Basic
- 1.48
| 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 | 0.8465 |
| Basic phospholipase A2 VRV-PL-VIIIa | P59071 | PA2B8_DABRR | Daboia russelii | 2 | 0.7883 |
| RNA-dependent RNA polymerase | Q6A562 | Q6A562_9VIRU | Thosea asigna virus | 2 | 0.7776 |
| Mycocyclosin synthase | P9WPP7 | CP121_MYCTU | Mycobacterium tuberculosis | 2 | 0.7758 |
| cAMP-dependent protein kinase type I-alpha regulatory subunit | P00514 | KAP0_BOVIN | Bos taurus | 2 | 0.7588 |
| Transcriptional activator, LuxR/UhpA family of regulators | Q7NQP7 | Q7NQP7_CHRVO | Chromobacterium violaceum | 2 | 0.7541 |
| Transcriptional activator, LuxR/UhpA family of regulators | Q7NQP7 | Q7NQP7_CHRVO | Chromobacterium violaceum | 2 | 0.7467 |
| Lethal factor | P15917 | LEF_BACAN | Bacillus anthracis | 2 | 0.7457 |
| Prenyltransferase | Q4R2T2 | Q4R2T2_STRC1 | Streptomyces sp | 2 | 0.7457 |
| Prothrombin | P00734 | THRB_HUMAN | Homo sapiens | 2 | 0.7417 |
| D-aminoacyl-tRNA deacylase | Q8IIS0 | DTD_PLAF7 | Plasmodium falciparum | 2 | 0.7397 |
| Tetracycline repressor protein class H | P51561 | TETR8_PASMD | Pasteurella multocida | 2 | 0.7386 |
| Endothiapepsin | P11838 | CARP_CRYPA | Cryphonectria parasitica | 2 | 0.7315 |
| Gag-Pol polyprotein | P03369 | POL_HV1A2 | Human immunodeficiency virus type 1 group M subtype B | 2 | 0.7302 |
| Bifunctional epoxide hydrolase 2 | P34913 | HYES_HUMAN | Homo sapiens | 2 | 0.7287 |
| Liver carboxylesterase 1 | P23141 | EST1_HUMAN | Homo sapiens | 2 | 0.7277 |
| NADPH dehydrogenase 1 | Q02899 | OYE1_SACPS | Saccharomyces pastorianus | 2 | 0.7277 |
| Endothiapepsin | P11838 | CARP_CRYPA | Cryphonectria parasitica | 2 | 0.7264 |
| Metallo-beta-lactamase type 2 | P26918 | BLAB_AERHY | Aeromonas hydrophila | 2 | 0.7254 |
| Thermolysin | P00800 | THER_BACTH | Bacillus thermoproteolyticus | 2 | 0.7244 |
| Glutamate receptor 2 | P19491 | GRIA2_RAT | Rattus norvegicus | 2 | 0.7227 |
| Glutamate receptor 2 | P19491 | GRIA2_RAT | Rattus norvegicus | 2 | 0.7217 |
| Prothrombin | P00734 | THRB_HUMAN | Homo sapiens | 2 | 0.7207 |
| 2-phospho-L-lactate transferase | Q8PVT6 | COFD_METMA | Methanosarcina mazei | 2 | 0.7186 |
| Methylketone synthase I | E0YCS2 | E0YCS2_SOLHA | Solanum habrochaites | 2 | 0.7174 |
| Prothrombin | P00734 | THRB_HUMAN | Homo sapiens | 2 | 0.7161 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7158 |
| Carbonic anhydrase 1 | P00915 | CAH1_HUMAN | Homo sapiens | 2 | 0.7156 |
| Endothiapepsin | P11838 | CARP_CRYPA | Cryphonectria parasitica | 2 | 0.7150 |
| Sex hormone-binding globulin | P04278 | SHBG_HUMAN | Homo sapiens | 2 | 0.7150 |
| L-lactate dehydrogenase A chain | P04642 | LDHA_RAT | Rattus norvegicus | 2 | 0.7138 |
| Proton-gated ion channel | Q7NDN8 | GLIC_GLOVI | Gloeobacter violaceus | 2 | 0.7137 |
| Prothrombin | P00734 | THRB_HUMAN | Homo sapiens | 2 | 0.7128 |
| Pancreatic alpha-amylase | P04746 | AMYP_HUMAN | Homo sapiens | 2 | 0.7115 |
| Heat shock cognate 71 kDa protein | P11142 | HSP7C_HUMAN | Homo sapiens | 2 | 0.7096 |
| Metallo-beta-lactamase type 2 | C7C422 | BLAN1_KLEPN | Klebsiella pneumoniae | 2 | 0.7095 |
| 1-deoxy-D-xylulose 5-phosphate reductoisomerase | P45568 | DXR_ECOLI | Escherichia coli | 2 | 0.7090 |
| Acidic phospholipase A2 3 | P60045 | PA2A3_NAJSG | Naja sagittifera | 2 | 0.7080 |
| S-methyl-5'-thioadenosine phosphorylase | I0B503 | I0B503_SCHMA | Schistosoma mansoni | 2 | 0.7066 |
| Purine nucleoside phosphorylase DeoD-type | Q5EEL8 | DEOD_BACCE | Bacillus cereus | 2 | 0.7063 |
| Snake venom metalloproteinase atrolysin-D | P15167 | VM1AD_CROAT | Crotalus atrox | 2 | 0.7060 |
| Heat shock cognate 71 kDa protein | P19120 | HSP7C_BOVIN | Bos taurus | 2 | 0.7059 |
| L-lactate dehydrogenase A chain | P13491 | LDHA_RABIT | Oryctolagus cuniculus | 2 | 0.7038 |
| cGMP-dependent protein kinase 1 | Q13976 | KGP1_HUMAN | Homo sapiens | 2 | 0.7032 |
| Stromelysin-1 | P08254 | MMP3_HUMAN | Homo sapiens | 2 | 0.7024 |
| Unconventional myosin-Va | Q02440 | MYO5A_CHICK | Gallus gallus | 2 | 0.7024 |
| 2-phospho-L-lactate transferase | Q8PVT6 | COFD_METMA | Methanosarcina mazei | 2 | 0.7021 |
| Tryptophan synthase alpha chain | P00929 | TRPA_SALTY | Salmonella typhimurium | 2 | 0.7016 |
| Cyclin-dependent kinase 2 | P24941 | CDK2_HUMAN | Homo sapiens | 2 | 0.7002 |
| VioE domain-containing protein | Q7NSZ5 | Q7NSZ5_CHRVO | Chromobacterium violaceum | 2 | 0.7002 |