NPs Basic Information
|
Name |
Phenethyl acetate
|
| Molecular Formula | C10H12O2 | |
| IUPAC Name* |
2-phenylethyl acetate
|
|
| SMILES |
CC(=O)OCCC1=CC=CC=C1
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|
| InChI |
InChI=1S/C10H12O2/c1-9(11)12-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
|
|
| InChIKey |
MDHYEMXUFSJLGV-UHFFFAOYSA-N
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|
| Synonyms |
Phenethyl acetate; 2-Phenylethyl acetate; 103-45-7; 2-Phenethyl acetate; Acetic acid, 2-phenylethyl ester; Benzylcarbinyl acetate; beta-Phenylethyl acetate; Acetic acid, phenethyl ester; Acetic Acid Phenethyl Ester; Phenethyl alcohol, acetate; Phenylethyl acetate; Ethanol, 2-phenyl-, acetate; beta-Phenethyl acetate; FEMA No. 2857; NSC 71927; 2-Phenylethylacetate; .beta.-Phenethyl acetate; .beta.-Phenylethyl acetate; Phenylethyl acetate-.beta.; CHEBI:31988; Acetic acid beta-phenylethyl ester; NSC-71927; 67733846OW; phenethylacetate; Phenethyl acetate (natural); EINECS 203-113-5; BRN 0638179; AI3-03878; Acetic Acid 2-Phenylethyl Ester; FEMA 2857; UNII-67733846OW; 2-phenylethyl ester; Acetic acid phenethyl; beta -phenethyl acetate; Phenylethyl acetate-beta; beta -phenylethyl acetate; EC 203-113-5; 2-Phenethyl acetate, 99%; DSSTox_CID_24506; DSSTox_RID_80276; NCIOpen2_000347; WLN: 1VO2R; .beta.-Phenylethanol acetate; 2-Phenylethyl acetate, 9CI; DSSTox_GSID_44506; SCHEMBL111422; SCHEMBL8509205; PHENETHYL ACETATE [FCC]; CHEMBL3184025; DTXSID7044506; PHENETHYL ACETATE [FHFI]; PHENETHYL ACETATE [INCI]; acetic acid 2-phenyl ethyl ester; ZINC388671; Acetic acid beta -phenylethyl ester; NSC71927; Tox21_301027; Acetic acid .beta.-phenylethyl ester; MFCD00008720; Phenethyl acetate, analytical standard; AKOS005207039; Phenethyl acetate, >=98%, FCC, FG; NCGC00248260-01; NCGC00254929-01; AC-18657; BS-42314; CAS-103-45-7; A0692; CS-0154998; FT-0621738; Phenethyl acetate, natural, >=98%, FCC, FG; A851581; Q6856299; W-108850
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|
| CAS | 103-45-7 | |
| PubChem CID | 7654 | |
| ChEMBL ID | CHEMBL3184025 |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Species Source
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
|---|---|---|---|---|---|---|---|---|
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
NPs Biological Activity
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
NPs Physi-Chem Properties
| Molecular Weight: | 164.2 | ALogp: | 2.3 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 1 |
| Heavy Atoms: | 12 | QED Weighted: | 0.641 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.318 | MDCK Permeability: | 0.00003510 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.187 |
| 30% Bioavailability (F30%): | 0.968 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.982 | Plasma Protein Binding (PPB): | 47.59% |
| Volume Distribution (VD): | 1.204 | Fu: | 47.89% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.98 | CYP1A2-substrate: | 0.13 |
| CYP2C19-inhibitor: | 0.875 | CYP2C19-substrate: | 0.172 |
| CYP2C9-inhibitor: | 0.25 | CYP2C9-substrate: | 0.143 |
| CYP2D6-inhibitor: | 0.097 | CYP2D6-substrate: | 0.206 |
| CYP3A4-inhibitor: | 0.043 | CYP3A4-substrate: | 0.36 |
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ADMET: Excretion
| Clearance (CL): | 6.756 | Half-life (T1/2): | 0.805 |
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ADMET: Toxicity
| hERG Blockers: | 0.047 | Human Hepatotoxicity (H-HT): | 0.048 |
| Drug-inuced Liver Injury (DILI): | 0.235 | AMES Toxicity: | 0.133 |
| Rat Oral Acute Toxicity: | 0.013 | Maximum Recommended Daily Dose: | 0.024 |
| Skin Sensitization: | 0.833 | Carcinogencity: | 0.487 |
| Eye Corrosion: | 0.691 | Eye Irritation: | 0.99 |
| Respiratory Toxicity: | 0.043 |
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*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
| Similar NPs | Similar Drugs | ||||||
|---|---|---|---|---|---|---|---|
| NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
| ENC000598 |  |
0.821 | D0P2GK |  |
0.533 | ||
| ENC000597 |  |
0.732 | D0P9AC |  |
0.500 | ||
| ENC000308 |  |
0.711 | D05OIS |  |
0.462 | ||
| ENC004815 |  |
0.698 | D0R1CR |  |
0.457 | ||
| ENC000693 |  |
0.619 | D00DZN |  |
0.449 | ||
| ENC003374 |  |
0.591 | D05BMG |  |
0.442 | ||
| ENC000218 |  |
0.590 | D0T3LF |  |
0.442 | ||
| ENC000004 |  |
0.585 | D07ONP |  |
0.429 | ||
| ENC000779 |  |
0.581 | D05OFX |  |
0.424 | ||
| ENC000596 |  |
0.581 | D0U0RZ |  |
0.422 | ||