NPs Basic Information

Name
Methyl Salicylate
Molecular Formula C8H8O3
IUPAC Name*
methyl 2-hydroxybenzoate
SMILES
COC(=O)C1=CC=CC=C1O
InChI
InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3
InChIKey
OSWPMRLSEDHDFF-UHFFFAOYSA-N
Synonyms
methyl salicylate; Methyl 2-hydroxybenzoate; 119-36-8; Analgit; 2-Hydroxybenzoic acid methyl ester; 2-Carbomethoxyphenol; Gaultheriaoel; Wintergruenoel; Flucarmit; Betula; Exagien; Methyl o-hydroxybenzoate; 2-(Methoxycarbonyl)phenol; methylsalicylate; Betula Lenta; Salicylic acid, methyl ester; Benzoic acid, 2-hydroxy-, methyl ester; Methyl2-Hydroxybenzoate; o-Hydroxybenzoic acid, methyl ester; FEMA No. 2745; Salicylic Acid Methyl Ester; MFCD00002214; 68917-75-9; Flavor,wintergreen; NSC 8204; 2-Hydroxybenzoic acid, methyl ester; Metylester kyseliny salicylove; FEMA No. 2154; FEMA No. 3113; NSC-8204; 2-Hydroxy-benzoic acid methyl ester; Benzoic acid, hydroxy-, methyl ester; Methyl salicylate,synthetic; LAV5U5022Y; CHEBI:31832; 135952-76-0; NCGC00091106-02; DSSTox_CID_5659; DSSTox_RID_77872; DSSTox_GSID_25659; Caswell No. 577; Panalgesic; Theragesic; 2,4-Cyclohexadien-1-one,6-(hydroxymethoxymethylene)-(9CI); PredaLure; FEMA Number 2745; Methyl salicylate [JAN]; Anthrapole ND; Ben Gay; Methyl salicylate (natural); 68917-50-0; CAS-119-36-8; CCRIS 6259; HSDB 1935; EINECS 204-317-7; EPA Pesticide Chemical Code 076601; Metylester kyseliny salicylove [Czech]; Methylester kyseliny salicylove [Czech]; BRN 0971516; UNII-LAV5U5022Y; Wintergreen; Methyl salicylate [JAN:NF]; Methylester kyseliny salicylove; AI3-00090; methyl-salicylate; salicylic acid methyl; 1-O-methylsalicylate; Salonpas (Salt/Mix); salicylate methyl ester; Methyl Salicylate,(S); Theragesic (Salt/Mix); Methyl salicylate (TN); Methyl salicylate, 8CI; methyl-2-hydroxybenzoate; Enamine_001611; Methyl salicylate, 98%; Methyl salicylate, BioXtra; salicylic-acid methyl ester; WLN: QR BVO1; EC 204-317-7; WINTERGREEN [VANDF]; SCHEMBL5312; ZINC490; 4-10-00-00143 (Beilstein Handbook Reference); 90045-28-6; BIDD:ER0323; METHYL SALICYLATE [II]; METHYL SALICYLATE [MI]; CHEMBL108545; GTPL2431; Methyl salicylate (JP17/NF); METHYL SALICYLATE [FCC]; DTXSID5025659; METHYL SALICYLATE [FHFI]; METHYL SALICYLATE [HSDB]; METHYL SALICYLATE [INCI]; FEMA 2745; METHYL SALICYLATE [VANDF]; NSC8204; METHYL SALICYLATE [MART.]; HMS1398J05; HMS2089H12; HMS3885C04; O-hydroxybenzoic acid methyl ester; METHYL SALICYLATE [USP-RS]; METHYL SALICYLATE [WHO-DD]; BCP29151; CS-B1799; HY-Y0189; Methyl ester 2-hydroxy-benzoic acid; Tox21_111081; Tox21_201543; Tox21_300137; BBL010504; s3756; STK397388; Methyl salicylate, analytical standard; AKOS000118977; CCG-266225; DB09543; Methyl ester of 2-hydroxy-benzoic acid; METHYL SALICYLATE [EP IMPURITY]; METHYL SALICYLATE [ORANGE BOOK]; METHYL SALICYLATE [EP MONOGRAPH]; Methyl salicylate, >=98%, FCC, FG; NCGC00091106-01; NCGC00091106-03; NCGC00091106-04; NCGC00091106-05; NCGC00254104-01; NCGC00259093-01; 8024-54-2; AC-11584; SY008800; TS-02010; METHYL SALICYLATE,SYNTHETIC [VANDF]; SALONPAS COMPONENT METHYL SALICYLATE; DB-012808; FT-0612582; FT-0622968; FT-0695782; FT-0698844; Methyl salicylate, natural, 98%, FCC, FG; EN300-15491; METHYL SALICYLATE COMPONENT OF SALONPAS; Methyl salicylate, puriss., 99.0-100.5%; D01087; D70335; Methyl salicylate, SAJ first grade, >=98.0%; Methyl salicylate, tested according to Ph.Eur.; AB01275470-01; Methyl salicylate 100 microg/mL in Acetonitrile; A804265; Methyl salicylate, ReagentPlus(R), >=99% (GC); Methyl salicylate, Vetec(TM) reagent grade, 99%; Q407669; SR-05000001473; Q-100939; SR-05000001473-1; Z19703590; 2-[Hydroxy(methoxy)methylene]-3,5-cyclohexadiene-1-one; F0001-0306; 6-[(E)-Methoxyhydroxymethylene]-2,4-cyclohexadiene-1-one; Methyl salicylate, United States Pharmacopeia (USP) Reference Standard; Methyl salicylate, Pharmaceutical Secondary Standard; Certified Reference Material; 9041-28-5
CAS 119-36-8
PubChem CID 4133
ChEMBL ID CHEMBL108545
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Benzoic acids and derivat
          • Direct Parent: o-Hydroxybenzoic acid est

ClassyFire Version 1.0
PMID:27867422

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 Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

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: 152.15 ALogp: 2.3
HBD: 1 HBA: 3
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 46.5 Aromatic Rings: 1
Heavy Atoms: 11 QED Weighted: 0.622

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.392 MDCK Permeability: 0.00002980
Pgp-inhibitor: 0.001 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.003
30% Bioavailability (F30%): 0.705

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.793 Plasma Protein Binding (PPB): 87.14%
Volume Distribution (VD): 0.722 Fu: 13.44%

ADMET: Metabolism

CYP1A2-inhibitor: 0.937 CYP1A2-substrate: 0.835
CYP2C19-inhibitor: 0.596 CYP2C19-substrate: 0.218
CYP2C9-inhibitor: 0.248 CYP2C9-substrate: 0.875
CYP2D6-inhibitor: 0.252 CYP2D6-substrate: 0.542
CYP3A4-inhibitor: 0.065 CYP3A4-substrate: 0.225

ADMET: Excretion

Clearance (CL): 12.797 Half-life (T1/2): 0.865

ADMET: Toxicity

hERG Blockers: 0.017 Human Hepatotoxicity (H-HT): 0.032
Drug-inuced Liver Injury (DILI): 0.391 AMES Toxicity: 0.088
Rat Oral Acute Toxicity: 0.035 Maximum Recommended Daily Dose: 0.012
Skin Sensitization: 0.276 Carcinogencity: 0.146
Eye Corrosion: 0.428 Eye Irritation: 0.988
Respiratory Toxicity: 0.14
*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
ENC000303 0.667 D07HBX 0.629
ENC000108 0.629 D0GY5Z 0.444
ENC000299 0.545 D0F5ZM 0.440
ENC001356 0.545 D0Y0JH 0.431
ENC000033 0.528 D0N3UL 0.396
ENC000174 0.526 D0L5PO 0.393
ENC001345 0.523 D0A5CM 0.355
ENC000028 0.486 D0X9RY 0.341
ENC000160 0.465 D0C4YC 0.341
ENC000195 0.463 D0FN7J 0.328
*Note: the compound similarity was calculated by RDKIT.