Natural Product: ENC000268

NPs Basic Information

Download MOL File
Name
Octyl formate
Molecular Formula C9H18O2
IUPAC Name*
octyl formate
SMILES
CCCCCCCCOC=O
InChI
InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-11-9-10/h9H,2-8H2,1H3
InChIKey
AVBRYQRTMPHARE-UHFFFAOYSA-N
Synonyms
Octyl formate; 112-32-3; n-Octyl formate; FORMIC ACID, OCTYL ESTER; Octyl methanoate; n-Octyl methanoate; Octyl alcohol, formate; formic acid octyl ester; 1-Octyl formate; FEMA No. 2809; Octyl formiate; 2XZ47CUU7G; NSC-404473; EINECS 203-959-5; UNII-2XZ47CUU7G; NSC 404473; BRN 1755259; octylformate; Octyl alcohol, formate (6CI); Formic acid octyl; N- octyl formate; 1- octyl formate; Formic acid, octylester; OCTYL FORMATE [FCC]; SCHEMBL79532; N-OCTYL FORMATE [FHFI]; DTXSID4059417; Octyl formate, >=97%, FCC; CHEBI:87496; FEMA 2809; ZINC1597281; LMFA07010980; MFCD00046147; NSC404473; AKOS024437507; DB-041076; FT-0631644; E79227; Q3077502
CAS 112-32-3
PubChem CID 8176
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Fatty Acyls
        • Subclass: Fatty alcohol esters
          • Direct Parent: Fatty alcohol 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: 158.24 ALogp: 3.5
HBD: 0 HBA: 2
Rotatable Bonds: 8 Lipinski's rule of five: Accepted
Polar Surface Area: 26.3 Aromatic Rings: 0
Heavy Atoms: 11 QED Weighted: 0.4

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.5 MDCK Permeability: 0.00003230
Pgp-inhibitor: 0.001 Pgp-substrate: 0.013
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.148
30% Bioavailability (F30%): 0.951

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.998 Plasma Protein Binding (PPB): 58.23%
Volume Distribution (VD): 1.126 Fu: 36.67%

ADMET: Metabolism

CYP1A2-inhibitor: 0.979 CYP1A2-substrate: 0.344
CYP2C19-inhibitor: 0.708 CYP2C19-substrate: 0.259
CYP2C9-inhibitor: 0.399 CYP2C9-substrate: 0.736
CYP2D6-inhibitor: 0.096 CYP2D6-substrate: 0.153
CYP3A4-inhibitor: 0.081 CYP3A4-substrate: 0.126

ADMET: Excretion

Clearance (CL): 5.142 Half-life (T1/2): 0.594

ADMET: Toxicity

hERG Blockers: 0.018 Human Hepatotoxicity (H-HT): 0.034
Drug-inuced Liver Injury (DILI): 0.108 AMES Toxicity: 0.009
Rat Oral Acute Toxicity: 0.022 Maximum Recommended Daily Dose: 0.017
Skin Sensitization: 0.922 Carcinogencity: 0.578
Eye Corrosion: 0.939 Eye Irritation: 0.972
Respiratory Toxicity: 0.307
*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
ENC000606 0.639 D05ATI 0.444
ENC002416 0.595 D01QLH 0.395
ENC000267 0.590 D0Z5SM 0.393
ENC000049 0.556 D0AY9Q 0.377
ENC000897 0.556 D0Z5BC 0.340
ENC000261 0.556 D0E4WR 0.320
ENC000032 0.556 D0Y8DP 0.309
ENC000460 0.553 D03ZJE 0.304
ENC001601 0.548 D0XN8C 0.304
ENC000275 0.548 D07ILQ 0.300
*Note: the compound similarity was calculated by RDKIT.