Natural Product: ENC000512

NPs Basic Information

Download MOL File
Name
1-Octen-3-yl acetate
Molecular Formula C10H18O2
IUPAC Name*
oct-1-en-3-yl acetate
SMILES
CCCCCC(C=C)OC(=O)C
InChI
InChI=1S/C10H18O2/c1-4-6-7-8-10(5-2)12-9(3)11/h5,10H,2,4,6-8H2,1,3H3
InChIKey
DOJDQRFOTHOBEK-UHFFFAOYSA-N
Synonyms
1-Octen-3-yl acetate; Oct-1-en-3-yl acetate; 2442-10-6; 1-OCTEN-3-OL, ACETATE; 1-Pentylallyl acetate; Amyl vinyl carbinol acetate; 3-Acetoxy-1-octene; Octenyl acetate; 3-Acetoxyoctene; Amyl vinyl carbinyl acetate; Amyl crotonyl acetate; Pentyl crotonyl acetate; 1-Octen-3-ol, 3-acetate; Pentyl vinyl carbinol acetate; FEMA No. 3582; 1-Octenyl-3-acetate; 2PZ32LCA02; MFCD00036568; 2242-10-6; 3-Acetoxy octene; 1-vinylhexyl acetate; EINECS 219-474-7; Octen-3-yl acetate; BRN 1722392; 1-Octen-3-yl-acetate; AI3-34394; oct-1-en-3-yl ethanoate; UNII-2PZ32LCA02; SCHEMBL111270; 1-OCTENE-3-OL ACETATE; DTXSID9051903; Acetic acid 1-octen-3-yl ester; CHEBI:180237; acetic acid oct-1-en-3-yl ester; CAA44210; 1-OCTEN-3-YL ACETATE [FCC]; AKOS015843186; 1-OCTEN-3-YL ACETATE [FHFI]; AM84828; BS-16234; SY015801; CS-0152332; FT-0653201; FT-0655261; O0559; 1-Octen-3-yl acetate, >=97%, FCC, FG; D71009; 4-02-00-00192 (Beilstein Handbook Reference); 442O106; A816187; A817295; W-107318; Q15927659
CAS 2442-10-6
PubChem CID 17121
ChEMBL ID NA
*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

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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: 170.25 ALogp: 3.1
HBD: 0 HBA: 2
Rotatable Bonds: 7 Lipinski's rule of five: Accepted
Polar Surface Area: 26.3 Aromatic Rings: 0
Heavy Atoms: 12 QED Weighted: 0.346

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.42 MDCK Permeability: 0.00003080
Pgp-inhibitor: 0 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.007 20% Bioavailability (F20%): 0.006
30% Bioavailability (F30%): 0.331

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.999 Plasma Protein Binding (PPB): 83.81%
Volume Distribution (VD): 1.159 Fu: 28.23%

ADMET: Metabolism

CYP1A2-inhibitor: 0.514 CYP1A2-substrate: 0.488
CYP2C19-inhibitor: 0.167 CYP2C19-substrate: 0.871
CYP2C9-inhibitor: 0.103 CYP2C9-substrate: 0.841
CYP2D6-inhibitor: 0.015 CYP2D6-substrate: 0.491
CYP3A4-inhibitor: 0.251 CYP3A4-substrate: 0.317

ADMET: Excretion

Clearance (CL): 3.258 Half-life (T1/2): 0.687

ADMET: Toxicity

hERG Blockers: 0.009 Human Hepatotoxicity (H-HT): 0.131
Drug-inuced Liver Injury (DILI): 0.17 AMES Toxicity: 0.213
Rat Oral Acute Toxicity: 0.103 Maximum Recommended Daily Dose: 0.405
Skin Sensitization: 0.337 Carcinogencity: 0.408
Eye Corrosion: 0.335 Eye Irritation: 0.839
Respiratory Toxicity: 0.724
*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.