NPs Basic Information

Name
4-Hydroxybenzoic acid
Molecular Formula C7H6O3
IUPAC Name*
4-hydroxybenzoic acid
SMILES
C1=CC(=CC=C1C(=O)O)O
InChI
InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)
InChIKey
FJKROLUGYXJWQN-UHFFFAOYSA-N
Synonyms
4-HYDROXYBENZOIC ACID; 99-96-7; p-Hydroxybenzoic acid; 4-Carboxyphenol; p-Salicylic acid; Benzoic acid, 4-hydroxy-; Benzoic acid, p-hydroxy-; para-Hydroxybenzoic acid; p-carboxyphenol; 4-Hydroxybenzoesaeure; Paraben-acid; 4-hydroxy benzoic acid; p-Oxybenzoesaure [German]; 4-Hydroxybenzoicacid; PHBA; 4-hydroxy-benzoic acid; Hydroxybenzoic acid; Acido p-idrossibenzoico [Italian]; Kyselina 4-hydroxybenzoova; Kyselina 4-hydroxybenzoova [Czech]; NSC 4961; parahydroxybenzoic acid; HYDROXYBENZOIC ACID, PARA; p-hydroxy benzoic acid; p-hydroxy-Benzoic acid; Hydroxybenzenecarboxylic acid; 4-HBA; HSDB 7233; CHEMBL441343; JG8Z55Y12H; EINECS 202-804-9; CHEBI:30763; NSC-4961; MFCD00002547; AI3-01003; 3pcc; 3pch; 4-hydroxy-benzoate; DSSTox_CID_6647; DSSTox_RID_78173; DSSTox_GSID_26647; 30729-36-3; Benzoic acid, p-hydroxy; Benzoic acid, 4-hydroxy; WLN: QVR DQ; p-Oxybenzoesaure; CAS-99-96-7; NSC4961; Acido p-idrossibenzoico; DB04242; NCGC00166040-01; PHB; UNII-JG8Z55Y12H; C00156; p-Salicylate; AE-848/32195059; CCRIS 8812; p-hydroxy-Benzoate; para-salicylic acid; 4-hydoxybenzoic acid; 4-hyroxybenzoic acid; phenol derivative, 8; 4-hydroxylbenzoic acid; 4-Hydroxy-benzoesaeure; 4-hydroxybenzoi c acid; 4-hydroxyl benzoic acid; 4-Hydroxybenzoate, III; para-hydroxy benzoic acid; Para Hydroxy Benzoic Acid; bmse000092; bmse000583; EC 202-804-9; SCHEMBL4110; BIDD:ER0706; 4-Hydroxybenzenecarboxylic acid; p-Hydroxybenzoic Acid, Reagent; DTXSID3026647; FEMA NO. 3986; BDBM26194; LR-68; ZINC332752; P-HYDROXYBENZOIC ACID [MI]; CS-D1180; HY-Y0264; STR01287; Tox21_202342; Tox21_303301; AC-008; BBL011981; s3754; STL138745; 4-HYDROXYBENZOIC ACID [FHFI]; 4-HYDROXYBENZOIC ACID [HSDB]; 4-HYDROXYBENZOIC ACID [INCI]; 4-Hydroxybenzoic acid, >=99%, FG; AKOS000119033; AM87513; CCG-266143; NCGC00166040-02; NCGC00257058-01; NCGC00259891-01; FT-0618695; FT-0669322; H0207; 4-Hydroxybenzoic acid, ReagentPlus(R), 99%; EN300-21461; D86505; SALICYLIC ACID IMPURITY A [EP IMPURITY]; 4-Hydroxybenzoic acid, ReagentPlus(R), >=99%; 4-Hydroxybenzoic acid, puriss., >=99.0% (T); A858402; Q229970; 46DD083D-BFD3-4CE1-B2D9-6C6D5FEFD3D9; J-660066; W-100004; 4-Hydroxybenzoic acid, Vetec(TM) reagent grade, 99%; ACETYLSALICYLIC ACID IMPURITY A [EP IMPURITY]; PROPYL HYDROXYBENZOATE IMPURITY A [EP IMPURITY]; F2191-0237; Z104498098; METHYL PARAHYDROXYBENZOATE IMPURITY A [EP IMPURITY]; 4-Hydroxybenzoic acid, certified reference material, TraceCERT(R); 4-Hydroxybenzoic acid, Pharmaceutical Secondary Standard; Certified Reference Material
CAS 99-96-7
PubChem CID 135
ChEMBL ID CHEMBL441343
*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: Hydroxybenzoic acid deriv

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: 138.12 ALogp: 1.6
HBD: 2 HBA: 3
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 57.5 Aromatic Rings: 1
Heavy Atoms: 10 QED Weighted: 0.618

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.27 MDCK Permeability: 0.00000849
Pgp-inhibitor: 0.001 Pgp-substrate: 0.003
Human Intestinal Absorption (HIA): 0.01 20% Bioavailability (F20%): 0.01
30% Bioavailability (F30%): 0.308

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.314 Plasma Protein Binding (PPB): 38.35%
Volume Distribution (VD): 0.291 Fu: 49.50%

ADMET: Metabolism

CYP1A2-inhibitor: 0.034 CYP1A2-substrate: 0.072
CYP2C19-inhibitor: 0.04 CYP2C19-substrate: 0.047
CYP2C9-inhibitor: 0.033 CYP2C9-substrate: 0.178
CYP2D6-inhibitor: 0.009 CYP2D6-substrate: 0.118
CYP3A4-inhibitor: 0.038 CYP3A4-substrate: 0.062

ADMET: Excretion

Clearance (CL): 7.575 Half-life (T1/2): 0.924

ADMET: Toxicity

hERG Blockers: 0.048 Human Hepatotoxicity (H-HT): 0.449
Drug-inuced Liver Injury (DILI): 0.794 AMES Toxicity: 0.009
Rat Oral Acute Toxicity: 0.531 Maximum Recommended Daily Dose: 0.004
Skin Sensitization: 0.247 Carcinogencity: 0.05
Eye Corrosion: 0.173 Eye Irritation: 0.991
Respiratory Toxicity: 0.37
*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
ENC000665 0.688 D03UOT 0.531
ENC000200 0.688 D01CRB 0.512
ENC002802 0.636 D0U5QK 0.500
ENC000195 0.629 D0B3QM 0.488
ENC005097 0.622 D02WAB 0.422
ENC000202 0.595 D07HBX 0.421
ENC000006 0.583 D0W1RY 0.381
ENC001420 0.538 D0L7FM 0.368
ENC000129 0.512 D06NVJ 0.368
ENC000774 0.500 D0C4YC 0.366
*Note: the compound similarity was calculated by RDKIT.