NPs Basic Information

Name
Acebutolol
Molecular Formula C18H28N2O4
IUPAC Name*
N-[3-acetyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]butanamide
SMILES
CCCC(=O)NC1=CC(=C(C=C1)OCC(CNC(C)C)O)C(=O)C
InChI
InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)
InChIKey
GOEMGAFJFRBGGG-UHFFFAOYSA-N
Synonyms
acebutolol; 37517-30-9; Acetobutolol; dl-Acebutolol; Neptal; Acebutololo; Sectral; Acebutololum; (+-)-Acebutolol; N-(3-Acetyl-4-(2-hydroxy-3-(isopropylamino)propoxy)phenyl)butyramide; 5'-Butyramido-2'-(2-hydroxy-3-isopropylaminopropoxy)acetophenone; CHEBI:2379; C07AB04; N-(3-acetyl-4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)butanamide; 3'-Acetyl-4'-(2-hydroxy-3-(isopropylamino)propoxy)butyranilide; 1-(2-Acetyl-4-n-butyramidophenoxy)-2-hydroxy-3-isopropylaminopropane; N-[3-acetyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]butanamide; N-[3-acetyl-4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]phenyl]butanamide; 67P356D8GH; N-(3-Acetyl-4-[2-hydroxy-3-(isopropylamino)propoxy]phenyl)butanamide; Acebrutololum; Monitan; N-{3-acetyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}butanamide; Acebutololum [INN-Latin]; Acebrutololum [INN-Latin]; Acetobutolol [INN-Spanish]; Acebutolol [USAN:INN:BAN]; Butanamide, N-[3-acetyl-4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]phenyl]-; Butanamide, N-[3-acetyl-4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]phenyl]-, (.+/-.)-; (+/-)-acebutolol; CCRIS 9214; RP 21823; Acebutolol (USAN/INN); EINECS 253-539-0; BRN 2162244; UNII-67P356D8GH; 3'-Acetyl-4'-(2-hydroxy-3-isopropylaminopropoxy)butyranilid; 3'-(Acetyl-4'-(2-hydroxy-3-(isopropylamino)propoxy)butyranilide; (+-)-3'-Acetyl-4'-(2-hydroxy-3-(isopropylamino)propoxy)butyranilide; (+-)-N-(3-Acetyl-4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)phenyl)butanamide; Sectral (Salt/Mix); Wesfalin (Salt/Mix); Spectrum_000491; ACEBUTOLOL [MI]; ACEBUTOLOL [INN]; Prestwick0_000069; Prestwick1_000069; Prestwick2_000069; Prestwick3_000069; Spectrum2_001340; Spectrum3_000573; Spectrum4_000802; Spectrum5_001399; (.+/-.)-Acebutolol; ACEBUTOLOL [USAN]; ACEBUTOLOL [VANDF]; CHEMBL642; Epitope ID:146105; ACEBUTOLOL [MART.]; SCHEMBL3772; ACEBUTOLOL [WHO-DD]; Butanamide, N-(3-acetyl-4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)phenyl)-, (+-)-; BSPBio_000257; BSPBio_001986; KBioGR_001283; KBioSS_000971; DivK1c_000612; SPBio_001499; SPBio_002178; BPBio1_000283; GTPL7107; IL 17803A (Salt/Mix); Discontinued. See: A123800; DTXSID2048539; BDBM25755; KBio1_000612; KBio2_000971; KBio2_003539; KBio2_006107; KBio3_001486; NINDS_000612; MFCD00599435; AKOS015963037; DB01193; DS-3129; IDI1_000612; NCGC00018215-02; HY-17497; SBI-0051584.P003; DB-069556; AB00053574; CS-0009240; FT-0660954; C06803; D02338; AB00053574_13; AB00053574_14; EN300-7398930; 197A639; A935714; L000998; Q418857; BRD-A29260609-003-05-4; BRD-A29260609-003-15-3; 1-[2-Acetyl-4-(butyrylamino)phenoxy]-3-(isopropylamino)-2-propanol; (.+/-.)-3'-Acetyl-4'-[2-hydroxy-3-(isopropylamino)propoxy]butyranilide; N-(3-Acetyl-4-(2-hydroxy-3-(isopropylamino)-propoxy)phenyl)butyramide; N-(3-Acetyl-4-[2-hydroxy-3-(isopropylamino)propoxy]phenyl)butanamide #; N-[3-Acetyl-4-(2-hydroxy-3-propan-2-ylaminopropoxy)-phenyl] butanamide; (+/-)-3'-ACETYL-4'-(2-HYDROXY-3-(ISOPROPYLAMINO)PROPOXY)BUTYRANILIDE; (.+/-.)-3'-Acetyl-4'-[2-hydroxy-3-(1-methylethylamino)propoxy]butyranilide; (.+/-.)-N-(3-Acetyl-4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)phenyl)butanamide; N-(3-acetyl-4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)butanimidic acid; 28197-63-9; BUTANAMIDE, N-(3-ACETYL-4-(2-HYDROXY-3-((1-METHYLETHYL)AMINO)PROPOXY)PHENYL)-, (+/-)-; Butanamide, N-(3-acetyl-4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)phenyl)-,monohydrochloride,(+-)-
CAS 37517-30-9
PubChem CID 1978
ChEMBL ID CHEMBL642
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Carbonyl compounds
          • Direct Parent: Alkyl-phenylketones

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: 336.4 ALogp: 1.7
HBD: 3 HBA: 5
Rotatable Bonds: 10 Lipinski's rule of five: Accepted
Polar Surface Area: 87.7 Aromatic Rings: 1
Heavy Atoms: 24 QED Weighted: 0.571

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.106 MDCK Permeability: 0.00001490
Pgp-inhibitor: 0.033 Pgp-substrate: 0.99
Human Intestinal Absorption (HIA): 0.014 20% Bioavailability (F20%): 0.002
30% Bioavailability (F30%): 0.002

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.557 Plasma Protein Binding (PPB): 16.97%
Volume Distribution (VD): 1.572 Fu: 71.50%

ADMET: Metabolism

CYP1A2-inhibitor: 0.465 CYP1A2-substrate: 0.155
CYP2C19-inhibitor: 0.123 CYP2C19-substrate: 0.824
CYP2C9-inhibitor: 0.055 CYP2C9-substrate: 0.065
CYP2D6-inhibitor: 0.141 CYP2D6-substrate: 0.819
CYP3A4-inhibitor: 0.028 CYP3A4-substrate: 0.64

ADMET: Excretion

Clearance (CL): 11.461 Half-life (T1/2): 0.498

ADMET: Toxicity

hERG Blockers: 0.161 Human Hepatotoxicity (H-HT): 0.282
Drug-inuced Liver Injury (DILI): 0.052 AMES Toxicity: 0.016
Rat Oral Acute Toxicity: 0.04 Maximum Recommended Daily Dose: 0.566
Skin Sensitization: 0.192 Carcinogencity: 0.028
Eye Corrosion: 0.003 Eye Irritation: 0.008
Respiratory Toxicity: 0.039
*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
ENC000074 0.410 D0HD9K 1.000
ENC001468 0.353 D0AY7K 0.568
ENC000697 0.347 D0KD1U 0.500
ENC000586 0.304 D03XTC 0.430
ENC001802 0.297 D0L5FY 0.414
ENC004219 0.286 D01UXC 0.410
ENC004218 0.286 D0F2PO 0.398
ENC004158 0.284 D0I2MK 0.388
ENC004036 0.281 D0X2MB 0.388
ENC004035 0.281 D04JEE 0.384
*Note: the compound similarity was calculated by RDKIT.