NPs Basic Information

Name
Atenolol
Molecular Formula C14H22N2O3
IUPAC Name*
2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide
SMILES
CC(C)NCC(COC1=CC=C(C=C1)CC(=O)N)O
InChI
InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)
InChIKey
METKIMKYRPQLGS-UHFFFAOYSA-N
Synonyms
atenolol; 29122-68-7; Tenormin; Blokium; Myocord; Normiten; Prenormine; Tenormine; (RS)-Atenolol; Duraatenolol; Betacard; Corotenol; Tenoblock; Atehexal; Betablok; Cuxanorm; Juvental; Selobloc; Antipressan; Atcardil; Atenblock; Evitocor; Farnormin; Internolol; Normalol; Premorine; Prenolol; Tenoprin; Tensimin; Vascoten; Vericordin; Alinor; Anselol; Atecard; Atendol; Atenet; Atenil; Atereal; Aterol; Hipres; Hypoten; Ibinolo; Lotenal; Oraday; Serten; Stermin; Tenidon; Tenolol; Tredol; Uniloc; Wesipin; Altol; Ateni; Noten; Xaten; Seles beta; Apo-Atenolol; Felo-Bits; Lo-ten; Atenolin; Atenomel; Blocotenol; Cardaxen; Cardiopress; Jenatenol; Panapres; Plenacor; Servitenol; Tenobloc; Aircrit; Betasyn; Ormidol; Prinorm; Unibloc; Loten; Atenol acis; Atenol Cophar; Atenol Fecofar; Atenol Heumann; Atenol Nordic; Atenol Quesada; Atenol Gador; Atenol Stada; Atenol-Mepha; Atenol-Wolff; Atenol Atid; Atenol ct; Atenol Tika; Atenol Trom; Atenol Genericon; Betatop Ge; Atenol von ct; Atenol-ratiopharm; Atenol AL; Atenol PB; Atenol GNR; Atenol MSD; Atenol NM Pharma; Scheinpharm Atenol; Atenol 1A pharma; Atenololum; 2-(4-(2-hydroxy-3-(isopropylamino)propoxy)phenyl)acetamide; Tenormine [French]; (r,s)-atenolol; Atenololum [INN-Latin]; ICI 66082; 2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide; Tenormin (TN); ICI-66082; Novaten; 1-p-Carbamoylmethylphenoxy-3-isopropylamino-2-propanol; ICI 66,082; 2-[4-(2-Hydroxy-3-isopropylaminopropoxy)phenyl]acetamide; 2-(p-(2-Hydroxy-3-(isopropylamino)propoxy)phenyl)acetamide; 4-(2-Hydroxy-3-((1-methylethyl)amino)propoxy)benzeneacetamide; 2-(4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)acetamide; Benzeneacetamide, 4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]-; C07AB03; CHEMBL24; duratenol; NSC-757832; Benzeneacetamide, 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-; 50VV3VW0TI; MLS000069622; CHEBI:2904; Atenolol Bp; 60966-51-0; SMR000036768; Atenol; 2-{4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}acetamide; Acetamide, 2-(p-(2-hydroxy-3-(isopropylamino)propoxy)phenyl)-; Teno-basan; Neatenol; Tensotin; Atcard; dl-Atenolol; CCRIS 4196; (+/-)-Atenolol; HSDB 6526; SR-01000000159; EINECS 249-451-7; EINECS 262-544-7; MFCD00057645; UNII-50VV3VW0TI; BRN 2739235; 2-(4-[2-Hydroxy-3-(isopropylamino)propoxy]phenyl)acetamide; Artrenolol; 2-(4-(2-Hydroxy-3-(Isopropylamino)propoxy)phenyl)ethanamide; 4-(2-Hydroxy-3-[(1-methylethyl)amino]propoxy)benzeneacetamide; 2-(4-(2-Hydroxy-3-isopropylaminopropoxy)phenyl)acetamid; phenyl)acetamide; Atenolol [USAN:BAN:INN:JAN]; (y)-Atenolol; Atenalol (RS); Atenolol,(S); (?)-Atenolol; Atenolol [USAN:USP:INN:BAN:JAN]; (A+/-)-Atenolol; Tenoretic (Salt/Mix); Atenolol (JAN/USP); Spectrum_001364; ATENOLOL [HSDB]; ATENOLOL [USAN]; ATENOLOL [INN]; ATENOLOL [JAN]; ATENOLOL [MI]; ATENOLOL [VANDF]; Opera_ID_1283; Spectrum2_001411; Spectrum3_001448; Spectrum4_000435; Spectrum5_001509; ATENOLOL [MART.]; DSSTox_CID_2628; ATENOLOL [USP-RS]; ATENOLOL [WHO-DD]; ATENOLOL [WHO-IP]; A 7655; SCHEMBL4362; DSSTox_RID_76663; DSSTox_GSID_22628; Lopac0_000121; Oprea1_448775; BSPBio_002915; GTPL548; KBioGR_000790; KBioSS_001844; MLS001066372; MLS001074163; MLS001304038; DivK1c_000057; SPECTRUM1501127; Atenolol (JP17/USP/INN); SPBio_001482; ATENOLOL [ORANGE BOOK]; ATENOLOL [EP MONOGRAPH]; ATENOLOL [USP IMPURITY]; ATENOLOL [USP MONOGRAPH]; DTXSID2022628; BDBM25753; HMS500C19; KBio1_000057; KBio2_001844; KBio2_004412; KBio2_006980; KBio3_002415; METKIMKYRPQLGS-UHFFFAOYSA-; ATENOLOLUM [WHO-IP LATIN]; NINDS_000057; S-Atenolol-D7 (Iso-propyl-d7); 2-{4-[2-Hydroxy-3-(isopropylamino)propoxy]-phenyl}acetamide; HMS1569L13; HMS1921H09; HMS2090I19; HMS2092D19; HMS2233E06; HMS3259K08; HMS3260I04; HMS3266K13; HMS3369B14; HMS3369D20; HMS3369P20; HMS3411G21; HMS3675G21; HMS3886G03; Pharmakon1600-01501127; ( inverted question mark)-Atenolol; TENORETIC COMPONENT ATENOLOL; BCP12899; Atenolol 1.0 mg/ml in Acetonitrile; Atenolol, >=98% (TLC), powder; Tox21_302426; Tox21_500121; 2-[4-({2-hydroxy-3-[(1-methylethyl)amino]propyl}oxy)phenyl]acetamide; BBL009276; CCG-39010; GEO-03413; NSC757832; s4817; STK528649; AKOS005111050; ATENOLOL COMPONENT OF TENORETIC; AC-8245; Atenolol, analytical reference material; DB00335; KS-5341; LP00121; NC00548; NSC 757832; SDCCGSBI-0050109.P004; IDI1_000057; MRF-0000571; NCGC00015007-06; NCGC00015007-07; NCGC00015007-08; NCGC00015007-09; NCGC00015007-10; NCGC00015007-11; NCGC00015007-13; NCGC00015007-24; NCGC00024566-03; NCGC00024566-04; NCGC00024566-05; NCGC00024566-06; NCGC00024566-07; NCGC00255122-01; NCGC00260806-01; BA166036; HY-17498; SBI-0050109.P003; CAS-29122-68-7; DB-072177; DB-079552; EU-0100121; FT-0662315; FT-0662316; FT-0693045; 2-(4-(2-hydroxy-3-(isopropylamino)propoxy); BIM-0050109.0001; D00235; EN300-119532; O10469; AB00052208-13; AB00052208-15; AB00052208_16; 122A687; L000116; Q411325; Q-200656; SR-01000000159-2; SR-01000000159-4; SR-01000000159-5; SR-01000000159-8; BRD-A20239487-001-02-5; BRD-A20239487-001-15-7; Atenolol, European Pharmacopoeia (EP) Reference Standard; Z1521553991; Atenolol, United States Pharmacopeia (USP) Reference Standard; (+)-4-[2-Hydroxy-3-[(1-methylethyl)amino]propoxy]benzeneacetamide; (RS)-4-[2-Hydroxy-3-[(1-methylethyl)amino]propoxy]benzeneacetamide; 2-(P-(HYDROXY-3-(ISOPROPYLAMINO)PROPOXY)PHENYL)ACETAMIDE; (+/-)-4-(2-Hydroxy-3-[(1-methylethyl)amino]propoxy)benzeneacetamide; 2-(4-{[(2S)-2-hydroxy-3-(propan-2-ylamino)propyl]oxy}phenyl)acetamide; Atenolol, Pharmaceutical Secondary Standard; Certified Reference Material; 2-(P-(2-HYDROXY-3-(ISOPROPYLAMINO)PROPOXY)PHENYL)ACETAMIDE (RACEMATE); 2-[4-({(2R)-2-hydroxy-3-[(1-methylethyl)amino]propyl}oxy)phenyl]acetamide; 106020-65-9
CAS 29122-68-7
PubChem CID 2249
ChEMBL ID CHEMBL24
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Phenylacetamides
          • Direct Parent: Phenylacetamides

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: 266.34 ALogp: 0.2
HBD: 3 HBA: 4
Rotatable Bonds: 8 Lipinski's rule of five: Accepted
Polar Surface Area: 84.6 Aromatic Rings: 1
Heavy Atoms: 19 QED Weighted: 0.651

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.492 MDCK Permeability: 0.00004400
Pgp-inhibitor: 0 Pgp-substrate: 0.498
Human Intestinal Absorption (HIA): 0.01 20% Bioavailability (F20%): 0.001
30% Bioavailability (F30%): 0.001

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.15 Plasma Protein Binding (PPB): 21.73%
Volume Distribution (VD): 2.049 Fu: 78.69%

ADMET: Metabolism

CYP1A2-inhibitor: 0.048 CYP1A2-substrate: 0.071
CYP2C19-inhibitor: 0.034 CYP2C19-substrate: 0.734
CYP2C9-inhibitor: 0.01 CYP2C9-substrate: 0.129
CYP2D6-inhibitor: 0.097 CYP2D6-substrate: 0.793
CYP3A4-inhibitor: 0.014 CYP3A4-substrate: 0.399

ADMET: Excretion

Clearance (CL): 12.976 Half-life (T1/2): 0.27

ADMET: Toxicity

hERG Blockers: 0.227 Human Hepatotoxicity (H-HT): 0.386
Drug-inuced Liver Injury (DILI): 0.027 AMES Toxicity: 0.093
Rat Oral Acute Toxicity: 0.023 Maximum Recommended Daily Dose: 0.409
Skin Sensitization: 0.158 Carcinogencity: 0.052
Eye Corrosion: 0.003 Eye Irritation: 0.008
Respiratory Toxicity: 0.019
*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
ENC005826 0.493 D01UXC 1.000
ENC005263 0.493 D03XTC 0.692
ENC000774 0.439 D0I2MK 0.667
ENC003949 0.433 D0KD1U 0.651
ENC005827 0.414 D0A6CQ 0.583
ENC005828 0.414 D03ROX 0.583
ENC000071 0.410 D0K3ZR 0.568
ENC000697 0.402 D0VB0U 0.455
ENC005261 0.390 D04JEE 0.452
ENC001358 0.388 D0F2PO 0.451
*Note: the compound similarity was calculated by RDKIT.