NPs Basic Information

Name
Mesalamine
Molecular Formula C7H7NO3
IUPAC Name*
5-amino-2-hydroxybenzoic acid
SMILES
C1=CC(=C(C=C1N)C(=O)O)O
InChI
InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)
InChIKey
KBOPZPXVLCULAV-UHFFFAOYSA-N
Synonyms
5-Aminosalicylic acid; mesalamine; Mesalazine; 89-57-6; 5-Amino-2-hydroxybenzoic acid; Asacol; Pentasa; Canasa; 5-ASA; Claversal; Rowasa; Salofalk; m-Aminosalicylic acid; Lialda; Mesasal; Benzoic acid, 5-amino-2-hydroxy-; Fisalamine; Apriso; Lixacol; sfRowasa; p-Aminosalicylsaeure; Asacolitin; Mesalazina; Mesalazinum; Iialda; 5-amino-2-hydroxy-benzoic acid; Asacol HD; Mesalamine [USAN]; 5-Amino Salicylic Acid; SALICYLIC ACID, 5-AMINO-; 2-Hydroxy-5-aminobenzoic acid; MAX-002; 3-carboxy-4-hydroxyaniline; MFCD00007877; NSC 38877; NSC-38877; Mesalazine [INN]; MLS001424012; 4Q81I59GXC; CHEBI:6775; mesalamine (USAN); 5-?Aminosalicylic Acid (Mesalazine); CAS-89-57-6; NCGC00016344-03; Mesalazinum [Latin]; SMR000145728; DSSTox_CID_4506; DSSTox_RID_77435; DSSTox_GSID_24506; Mesalazina [Spanish]; p-Aminosalicylsaeure [German]; Mesavancol; Delzicol; Mesavance; Mezavant; Mesalazine MMX; Mezavant XL; Mesalamine (USP); Pentasa (TN); Salofalk Granu-Stix; Apriso (TN); Asacol (TN); Canasa (TN); Lialda (TN); Rowasa (TN); 5-AS; CCRIS 7334; SR-01000763486; Mesalamine [USAN:USP]; EINECS 201-919-1; BRN 2090421; UNII-4Q81I59GXC; AI3-15564; HSDB 7512; AJG-501; SPD 476; SPD-476; SPD-480; Mesalamine (TN); Delzicol (TN); Sfrowasa (TN); Mesalamine (Lialda); 5-aminosalicylic_acid; MD-0901; 5-Aminosalicyclic acid; 5-amino-salicylic acid; MESALAMINE [MI]; MESALAZINE [JAN]; Prestwick0_001069; Prestwick1_001069; Prestwick2_001069; Prestwick3_001069; MESALAMINE [HSDB]; WLN: ZR DQ CVQ; Z-206; MESALAMINE [VANDF]; CHEMBL704; Mesalazine (JP17/INN); EC 201-919-1; cid_4075; MESALAZINE [MART.]; MESALAMINE [USP-RS]; MESALAZINE [WHO-DD]; Oprea1_847633; SCHEMBL31297; 3amino-6-hydroxybenzoic acid; BSPBio_001058; KBioGR_002425; KBioSS_002431; 4-14-00-02058 (Beilstein Handbook Reference); MLS000758287; 5-Aminosalicylic acid, 95%; 5-Aminosalicylic acid, tablet; BIDD:GT0811; 3-amino-6-hydroxybenzoic acid; SPBio_002969; BPBio1_001164; GTPL2700; ZINC1688; 5-Amino 2-hydroxy benzoic acid; DTXSID5024506; MESALAMINE [ORANGE BOOK]; MESALAZINE [EP IMPURITY]; SCHEMBL18038934; 5-Aminosalicylic acid, >=99%; BDBM60918; KBio2_002425; KBio2_004993; KBio2_007561; KBio3_002904; MESALAZINE [EP MONOGRAPH]; cMAP_000045; HMS1571E20; HMS2051M21; HMS2090I09; HMS2098E20; HMS3393M21; HMS3649K15; HMS3651M15; HMS3715E20; MESALAMINE [USP MONOGRAPH]; Pharmakon1600-01505993; BCP05326; NSC38877; Tox21_110384; Tox21_201610; Tox21_303125; AC8101; BBL013046; NSC759301; s1681; STK301678; AKOS000118959; Tox21_110384_1; AC-2764; BCP9000175; CCG-100829; DB00244; HS-0100; NC00079; NSC-759301; NCGC00016344-01; NCGC00016344-02; NCGC00016344-04; NCGC00016344-05; NCGC00016344-07; NCGC00090934-01; NCGC00090934-02; NCGC00257142-01; NCGC00259159-01; 5-amino-2-hydroxobenzoic acid monohydrate; BP-13074; HY-15027; SY002854; 5-Aminosalicylic acid, analytical standard; A0317; AB00374979; AM20060091; FT-0619950; SW197303-4; EN300-18389; C07138; D00377; AB00374979-09; AB00374979-10; AB00374979_11; AB00374979_12; Q412479; 5-amino-2-hydroxybenzoic acid,5-Aminosalicylic acid; Q-201355; SR-01000763486-3; SR-01000763486-4; SR-01000763486-9; Z57127471; F1918-0003; Mesalazine, European Pharmacopoeia (EP) Reference Standard; Mesalamine, United States Pharmacopeia (USP) Reference Standard; Mesalamine, Pharmaceutical Secondary Standard; Certified Reference Material; Mesalazine for system suitability, European Pharmacopoeia (EP) Reference Standard; 51481-17-5
CAS 89-57-6
PubChem CID 4075
ChEMBL ID CHEMBL704
*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: Aminobenzoic acids

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

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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

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NPs Physi-Chem Properties

Molecular Weight: 153.14 ALogp: 1.3
HBD: 3 HBA: 4
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 83.6 Aromatic Rings: 1
Heavy Atoms: 11 QED Weighted: 0.416

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.407 MDCK Permeability: 0.00000813
Pgp-inhibitor: 0 Pgp-substrate: 0.925
Human Intestinal Absorption (HIA): 0.012 20% Bioavailability (F20%): 0.006
30% Bioavailability (F30%): 0.996

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.146 Plasma Protein Binding (PPB): 51.10%
Volume Distribution (VD): 0.372 Fu: 66.74%

ADMET: Metabolism

CYP1A2-inhibitor: 0.032 CYP1A2-substrate: 0.075
CYP2C19-inhibitor: 0.059 CYP2C19-substrate: 0.049
CYP2C9-inhibitor: 0.288 CYP2C9-substrate: 0.104
CYP2D6-inhibitor: 0.018 CYP2D6-substrate: 0.146
CYP3A4-inhibitor: 0.048 CYP3A4-substrate: 0.061

ADMET: Excretion

Clearance (CL): 9.193 Half-life (T1/2): 0.829

ADMET: Toxicity

hERG Blockers: 0.021 Human Hepatotoxicity (H-HT): 0.555
Drug-inuced Liver Injury (DILI): 0.843 AMES Toxicity: 0.035
Rat Oral Acute Toxicity: 0.051 Maximum Recommended Daily Dose: 0.007
Skin Sensitization: 0.47 Carcinogencity: 0.062
Eye Corrosion: 0.02 Eye Irritation: 0.964
Respiratory Toxicity: 0.969
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

*Note: the compound similarity was calculated by RDKIT.