NPs Basic Information

Name
Butyl acetate
Molecular Formula C6H12O2
IUPAC Name*
butyl acetate
SMILES
CCCCOC(=O)C
InChI
InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3
InChIKey
DKPFZGUDAPQIHT-UHFFFAOYSA-N
Synonyms
Butyl acetate; N-BUTYL ACETATE; 123-86-4; Acetic acid, butyl ester; Butyl ethanoate; 1-Butyl acetate; Acetic Acid Butyl Ester; n-Butylacetate; n-Butyl ethanoate; Butylacetat; Acetic acid n-butyl ester; Acetate de butyle; Butylacetaten; 1-acetoxybutane; Octan n-butylu; Butyle (acetate de); Butylester kyseliny octove; Butyl ester of acetic acid; NSC 9298; Butile(acetati di); 1-Butanol, acetate; MFCD00009445; CH3COO(CH2)3CH3; n-Butyl acetate, HPLC Grade; CHEBI:31328; NSC-9298; 1-Butylacetate; 464P5N1905; Butyl acetate, n-; Butylacetat [German]; Butylacetaten [Dutch]; Octan n-butylu [Polish]; n-Butyl acetate (natural); Acetate de butyle [French]; Butyle (acetate de) [French]; Butile (acetati di); CCRIS 2287; HSDB 152; Butile (acetati di) [Italian]; Butylester kyseliny octove [Czech]; EINECS 204-658-1; BRN 1741921; ACETIC ACID,BUTYL ESTER; AI3-00406; nBuOAc; acetic acid butyl; AcOBu; BuOAc; UNII-464P5N1905; n-BuOAc; Butyle(acetate de); Essigsaeurebutylester; normal-butyl acetate; Nat. Butyl Acetate; Essigsaeure-n-butylester; Butyl ester, acetic acid; DSSTox_CID_1982; EC 204-658-1; Acetic acid, n-butyl ester; BUTYL ACETATE [FCC]; DSSTox_RID_76441; DSSTox_GSID_21982; SCHEMBL14969; BUTYL ACETATE [FHFI]; BUTYL ACETATE [INCI]; 4-02-00-00143 (Beilstein Handbook Reference); WLN: 4OV1; N-BUTYL ACETATE [MI]; n-Butyl acetate, ACS reagent; BUTYL ACETATE [MART.]; BUTYL ESTER ACETIC ACID; Butyl acetate, AR, 99.5%; Butyl acetate, LR, >=98%; CHEMBL284391; BUTYL ACETATE [USP-RS]; N-BUTYL ACETATE [HSDB]; DTXSID3021982; FEMA NO. 2174; Butyl Acetate (Fragrance Grade); Butyl Acetate Reagent ACS Grade; Butyl Acetate (Industrial Grade); n-Butyl acetate Biochemical grade; NSC9298; Butyl acetate, ampule of 100 mg; Butyl acetate, analytical standard; Butyl acetate, anhydrous, >=99%; AMY11075; ZINC1699905; Butyl acetate, for HPLC, 99.7%; n-Butyl acetate, analytical standard; Tox21_201052; n-Butyl acetate, Semiconductor Grade; STL282735; Butyl acetate, >=99%, FCC, FG; AKOS000120198; Butyl acetate, natural, >=98%, FG; Butyl acetate, ACS reagent, >=99.5%; Butyl acetate, ReagentPlus(R), 99.5%; NCGC00091573-01; NCGC00091573-02; NCGC00258605-01; CAS-123-86-4; Butyl acetate, puriss. p.a., ACS reagent; A0024; A0228; Butyl acetate, SAJ first grade, >=98.0%; FT-0621752; Butyl acetate, JIS special grade, >=99.0%; EN300-21265; n-Butylacetate 100 microg/mL in Acetonitrile; n-Butyl acetate [UN1123] [Flammable liquid]; A805161; Q411073; J-004991; J-519958; Q-200771; TRIBUTYL ACETYLCITRATE IMPURITY E [EP IMPURITY]; F0001-0371; Butyl acetate, >=99.5%, suitable for atomic absorption spectrometry; Butyl acetate, United States Pharmacopeia (USP) Reference Standard; Butyl acetate, Pharmaceutical Secondary Standard; Certified Reference Material; 8JZ
CAS 123-86-4
PubChem CID 31272
ChEMBL ID CHEMBL284391
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic acids and derivat
      • Class: Carboxylic acids and deri
        • Subclass: Carboxylic acid derivativ
          • Direct Parent: Carboxylic acid esters

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: 116.16 ALogp: 1.8
HBD: 0 HBA: 2
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 26.3 Aromatic Rings: 0
Heavy Atoms: 8 QED Weighted: 0.415

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.215 MDCK Permeability: 0.00003090
Pgp-inhibitor: 0.001 Pgp-substrate: 0.005
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.812
30% Bioavailability (F30%): 0.946

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.997 Plasma Protein Binding (PPB): 37.46%
Volume Distribution (VD): 0.906 Fu: 76.85%

ADMET: Metabolism

CYP1A2-inhibitor: 0.939 CYP1A2-substrate: 0.278
CYP2C19-inhibitor: 0.256 CYP2C19-substrate: 0.684
CYP2C9-inhibitor: 0.052 CYP2C9-substrate: 0.226
CYP2D6-inhibitor: 0.037 CYP2D6-substrate: 0.249
CYP3A4-inhibitor: 0.019 CYP3A4-substrate: 0.254

ADMET: Excretion

Clearance (CL): 7.221 Half-life (T1/2): 0.778

ADMET: Toxicity

hERG Blockers: 0.028 Human Hepatotoxicity (H-HT): 0.018
Drug-inuced Liver Injury (DILI): 0.229 AMES Toxicity: 0.012
Rat Oral Acute Toxicity: 0.03 Maximum Recommended Daily Dose: 0.015
Skin Sensitization: 0.554 Carcinogencity: 0.272
Eye Corrosion: 0.977 Eye Irritation: 0.991
Respiratory Toxicity: 0.095
*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
ENC000264 0.645 D0Q9HF 0.438
ENC000188 0.567 D01QLH 0.344
ENC000245 0.548 D0ZK8H 0.323
ENC000377 0.500 D0AY9Q 0.313
ENC000605 0.500 D0U7BW 0.278
ENC000312 0.500 D0Y3KG 0.270
ENC000211 0.472 D02HXS 0.269
ENC000726 0.471 D08HQK 0.254
ENC000849 0.469 D0Y4AW 0.250
ENC000603 0.467 D0Q6DX 0.250
*Note: the compound similarity was calculated by RDKIT.