NPs Basic Information
|
Name |
Methyl (2-methoxyphenyl)acetate
|
| Molecular Formula | C10H12O3 | |
| IUPAC Name* |
methyl 2-(2-methoxyphenyl)acetate
|
|
| SMILES |
COC1=CC=CC=C1CC(=O)OC
|
|
| InChI |
InChI=1S/C10H12O3/c1-12-9-6-4-3-5-8(9)7-10(11)13-2/h3-6H,7H2,1-2H3
|
|
| InChIKey |
BNQRSYFOIRGRKV-UHFFFAOYSA-N
|
|
| Synonyms |
27798-60-3; Methyl 2-Methoxyphenylacetate; methyl 2-(2-methoxyphenyl)acetate; Methyl (2-methoxyphenyl)acetate; 2-Methoxyphenylacetic Acid Methyl Ester; Methyl o-methoxyphenylacetate; 2-Methoxyphenylacetic acid methyl; Benzeneacetic acid, 2-methoxy-, methyl ester; MFCD02093479; K3NWF99XPP; NSC-245109; EINECS 248-662-1; UNII-K3NWF99XPP; Acetic acid, (o-methoxyphenyl)-, methyl ester; methyl a-methoxyphenylacetate; Methyl 2-methoxybenzeneacetate; SCHEMBL468013; methyl(2-methoxyphenyl)acetate; Methyl 2-methoxy-benzeneacetate; SCHEMBL6554270; DTXSID60182119; CBA79860; ZINC1765758; NSC245109; AKOS000296288; AM84149; NSC 245109; s11983; (2-methoxyphenyl)acetic acid methyl ester; AS-66129; SY053750; Methyl ester of o-Methoxyphenylacetic acid; DB-047279; (2-Methoxy-phenyl)-acetic acid methyl ester; CS-0083149; FT-0638724; M1329; EN300-748915; 2-METHOXY PHENYL ACETIC ACID METHYL ESTER; A819197; 2-Hydroxyphenylacetic acid, methyl ether, methyl ester
|
|
| CAS | 27798-60-3 | |
| PubChem CID | 99590 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 180.2 | ALogp: | 1.8 |
| HBD: | 0 | HBA: | 3 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 35.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 13 | QED Weighted: | 0.666 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.399 | MDCK Permeability: | 0.00003670 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.008 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.904 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.992 | Plasma Protein Binding (PPB): | 55.65% |
| Volume Distribution (VD): | 0.62 | Fu: | 26.53% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.846 | CYP1A2-substrate: | 0.725 |
| CYP2C19-inhibitor: | 0.859 | CYP2C19-substrate: | 0.862 |
| CYP2C9-inhibitor: | 0.163 | CYP2C9-substrate: | 0.658 |
| CYP2D6-inhibitor: | 0.022 | CYP2D6-substrate: | 0.704 |
| CYP3A4-inhibitor: | 0.133 | CYP3A4-substrate: | 0.561 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 11.151 | Half-life (T1/2): | 0.898 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.033 | Human Hepatotoxicity (H-HT): | 0.389 |
| Drug-inuced Liver Injury (DILI): | 0.786 | AMES Toxicity: | 0.057 |
| Rat Oral Acute Toxicity: | 0.062 | Maximum Recommended Daily Dose: | 0.012 |
| Skin Sensitization: | 0.403 | Carcinogencity: | 0.422 |
| Eye Corrosion: | 0.661 | Eye Irritation: | 0.862 |
| Respiratory Toxicity: | 0.085 |
——————————————————————————————————————————
*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 | ||
| ENC000208 |  |
0.523 | D0FN7J |  |
0.407 | ||
| ENC002235 |  |
0.500 | D0GY5Z |  |
0.365 | ||
| ENC000033 |  |
0.452 | D09VXM |  |
0.338 | ||
| ENC000299 |  |
0.423 | D0N3UL |  |
0.327 | ||
| ENC000391 |  |
0.412 | D02YYF |  |
0.315 | ||
| ENC004860 |  |
0.408 | D07HBX |  |
0.313 | ||
| ENC001333 |  |
0.404 | D02XJY |  |
0.308 | ||
| ENC000409 |  |
0.404 | D0T3NY |  |
0.305 | ||
| ENC000303 |  |
0.404 | D0E6OC |  |
0.304 | ||
| ENC000104 |  |
0.404 | D0X9RY |  |
0.298 | ||