NPs Basic Information

Name
Methylparaben
Molecular Formula C8H8O3
IUPAC Name*
methyl 4-hydroxybenzoate
SMILES
COC(=O)C1=CC=C(C=C1)O
InChI
InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3
InChIKey
LXCFILQKKLGQFO-UHFFFAOYSA-N
Synonyms
Methyl 4-hydroxybenzoate; METHYLPARABEN; 99-76-3; Methyl paraben; Methyl p-hydroxybenzoate; Nipagin; Methyl parahydroxybenzoate; Tegosept M; Moldex; Maseptol; p-Hydroxybenzoic acid methyl ester; p-Methoxycarbonylphenol; Benzoic acid, 4-hydroxy-, methyl ester; p-Carbomethoxyphenol; Preserval M; Methaben; Metoxyde; Preserval; Metaben; Paridol; Septos; Solbrol; Methyl parasept; Methyl butex; Methyl chemosept; 4-Hydroxybenzoic acid methyl ester; Nipagin M; Aseptoform; Methylben; Abiol; Methyl-p-hydroxybenzoate; Methyl p-oxybenzoate; Solbrol M; 4-(Methoxycarbonyl)phenol; 4-Hydroxybenzoic acid, methyl ester; FEMA No. 2710; p-Hydroxybenzoic methyl ester; Methyl ester of p-hydroxybenzoic acid; p-Oxybenzoesauremethylester; MFCD00002352; Killitol; Benzoic acid, p-hydroxy-, methyl ester; methyl 4- hydroxybenzoate; NSC 3827; p-Hydroxybenzoic acid, methyl ester; Methylparaben e218; 4-HYDROXY-BENZOIC ACID METHYL ESTER; NSC-3827; Methyl paraben (e218); Methylester kyseliny p-hydroxybenzoove; NSC-406127; A2I8C7HI9T; CHEMBL325372; INS NO.218; CHEBI:31835; INS-218; 4-Hydroxybenzoic acid-methyl ester; NCGC00159376-02; NCGC00159376-04; E218; E-218; DSSTox_CID_2529; WLN: QR DVO1; DSSTox_RID_76616; DSSTox_GSID_22529; Methylparaben [USAN]; Caswell No. 573PP; FEMA Number 2710; 4-Hydroxybenzoic acid-methyl ester 1000 microg/mL in Acetonitrile; CAS-99-76-3; SMR000036660; CCRIS 3946; HSDB 1184; p-Oxybenzoesauremethylester [German]; EINECS 202-785-7; Methylparaben [USAN:NF]; UNII-A2I8C7HI9T; EPA Pesticide Chemical Code 061201; BRN 0509801; Metagin; METHYL4-HYDROXYBENZOATE; AI3-01336; Lexgard M; Paraben M; Methylester kyseliny p-hydroxybenzoove [Czech]; (Methyl Paraben); Methylparaben, NF; Methylparaben, FCC; 4-carbomethoxyphenol; Methylparaben (NF); Methylparaben (TN); INS number 218; Methylis hydroxybenzoas; Solparol (Salt/Mix); methyl 4-hydoxybenzoate; methyl 4 hydroxybenzoate; methyl 4-hydroxylbenzoate; methyl 4-hydroxy-benzoate; methyl-4-hydroxy-benzoate; Methyl 4-?Hydroxybenzoate; METHYLPARABEN [II]; METHYLPARABEN [MI]; Preserval MS (Salt/Mix); bmse010009; EC 202-785-7; methyl (4-hydroxy)benzoate; METHYLPARABEN [FCC]; cid_7456; SCHEMBL4440; METHYLPARABEN [HSDB]; METHYLPARABEN [INCI]; METHYLPARABEN [VANDF]; MLS001304047; MLS001304187; BIDD:ER0241; 4-hydroxybenzoate methyl ester; Methyl 4-Hydroxybenzoate,(S); INS No. 218; METHYL PARABEN [VANDF]; METHYLPARABEN [USP-RS]; METHYLPARABEN [WHO-DD]; AMY901; GTPL6273; ZINC1712; Methyl parahydroxybenzoate (TN); DTXSID4022529; 4-Hydroxybenzoic acid methylester; methyl 4-hydroxybenzenecarboxylate; NSC3827; HMS2883I08; Methyl Paraben, analytical standard; Methyl parahydroxybenzoate (JP17); 4-hydroxy benzoic acid methyl ester; CS-D1181; HY-N0349; METHYL PARA HYDROXY BENZOATE; Tox21_111616; Tox21_202318; Tox21_300009; BBL005648; BDBM50209100; CK1194; NSC406127; s3985; STK802470; AKOS000119910; METHYL HYDROXYBENZOATE [MART.]; Tox21_111616_1; CCG-266228; DB14212; METHYL HYDROXYBENZOATE [WHO-IP]; METHYL P-HYDROXYBENZOATE [FHFI]; METHYL PARAHYDROXYBENZOATE [JAN]; Methyl 4-hydroxybenzoate, >=99%, FCC; NCGC00159376-03; NCGC00159376-05; NCGC00159376-06; NCGC00253939-01; NCGC00259867-01; SY006626; BENZOIC ACID,4-HYDROXY,METHYL ESTER; DB-080628; BB 0263150; E 218; FT-0618697; FT-0672044; H0216; M2206; Methyl 4-hydroxybenzoate, analytical standard; Methyl 4-hydroxybenzoate, p.a., 98-102%; EN300-15481; METHYLIS HYDROXYBENZOAS [WHO-IP LATIN]; D01400; Methyl 4-hydroxybenzoate, USP, 98.0-102.0%; METHYL PARAHYDROXYBENZOATE [EP MONOGRAPH]; A846079; METHYL SALICYLATE IMPURITY C [EP IMPURITY]; Q229987; Q-200479; Methyl 4-hydroxybenzoate, SAJ first grade, >=98.0%; Methyl 4-hydroxybenzoate, tested according to Ph.Eur.; PROPYL HYDROXYBENZOATE IMPURITY B [EP IMPURITY]; Z19674820; F1908-0119; Methyl 4-hydroxybenzoate, BioXtra, >=99.0% (titration); Methylparaben, certified reference material, TraceCERT(R); Methyl 4-hydroxybenzoate, ReagentPlus(R), >=99.0%, crystalline; Methylparaben, United States Pharmacopeia (USP) Reference Standard; Methyl 4-hydroxybenzoate, BioReagent, suitable for insect cell culture; Methyl parahydroxybenzoate, European Pharmacopoeia (EP) Reference Standard; Methylparaben, Pharmaceutical Secondary Standard; Certified Reference Material
CAS 99-76-3
PubChem CID 7456
ChEMBL ID CHEMBL325372
*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: p-Hydroxybenzoic acid alk

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: 2.0
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: -4.418 MDCK Permeability: 0.00002040
Pgp-inhibitor: 0 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.003
30% Bioavailability (F30%): 0.915

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.569 Plasma Protein Binding (PPB): 82.23%
Volume Distribution (VD): 0.731 Fu: 15.80%

ADMET: Metabolism

CYP1A2-inhibitor: 0.938 CYP1A2-substrate: 0.771
CYP2C19-inhibitor: 0.616 CYP2C19-substrate: 0.135
CYP2C9-inhibitor: 0.173 CYP2C9-substrate: 0.912
CYP2D6-inhibitor: 0.122 CYP2D6-substrate: 0.691
CYP3A4-inhibitor: 0.076 CYP3A4-substrate: 0.236

ADMET: Excretion

Clearance (CL): 13.9 Half-life (T1/2): 0.905

ADMET: Toxicity

hERG Blockers: 0.056 Human Hepatotoxicity (H-HT): 0.029
Drug-inuced Liver Injury (DILI): 0.377 AMES Toxicity: 0.018
Rat Oral Acute Toxicity: 0.095 Maximum Recommended Daily Dose: 0.012
Skin Sensitization: 0.307 Carcinogencity: 0.162
Eye Corrosion: 0.084 Eye Irritation: 0.989
Respiratory Toxicity: 0.091
*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
ENC000200 0.676 D0U5QK 0.500
ENC000007 0.629 D0Q8ZX 0.465
ENC000665 0.629 D03UOT 0.444
ENC000298 0.615 D02WAB 0.426
ENC004860 0.575 D0B3QM 0.426
ENC005097 0.537 D01CRB 0.413
ENC000318 0.528 D0W1RY 0.386
ENC000072 0.500 D0TZ1G 0.351
ENC000740 0.487 D02DPU 0.339
ENC000174 0.487 D0Y2NE 0.323
*Note: the compound similarity was calculated by RDKIT.