Natural Product: ENC000625

NPs Basic Information

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Name
9-Decenyl acetate
Molecular Formula C12H22O2
IUPAC Name*
dec-9-enyl acetate
SMILES
CC(=O)OCCCCCCCCC=C
InChI
InChI=1S/C12H22O2/c1-3-4-5-6-7-8-9-10-11-14-12(2)13/h3H,1,4-11H2,2H3
InChIKey
PIQXMYAEJSMANF-UHFFFAOYSA-N
Synonyms
9-Decenyl acetate; 50816-18-7; 9-Decen-1-ol, acetate; 9-Decen-1-yl acetate; Acetic acid 9-decen-1-yl ester; Decenyl acetate; dec-9-enyl acetate; 9-Decen-1-ol, 1-acetate; 10-Acetoxy-1-decene; dec-9-en-1-yl acetate; Acetic acid 9-decenyl ester; I999R8F793; EINECS 256-784-1; BRN 1765355; AI3-34397; UNII-I999R8F793; ACETICACID9-DECEN-1-YLESTER; ACETIC ACID, 9-DECENYL ESTER; Acetic acid 9-decenyl; DSSTox_CID_27125; DSSTox_RID_82132; 1-ACETOXY-9-DECENE; DSSTox_GSID_47125; 4-02-00-00195 (Beilstein Handbook Reference); SCHEMBL585734; 9-DECEN-1-OL ACETATE; CHEMBL3185404; DTXSID4047125; ZINC2005649; Tox21_302671; MFCD00036512; AKOS024264142; NCGC00256826-01; CAS-50816-18-7; A1093; CS-0453149; FT-0738385; D88376; Q27280605
CAS 50816-18-7
PubChem CID 39801
ChEMBL ID CHEMBL3185404
*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

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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: 198.3 ALogp: 4.0
HBD: 0 HBA: 2
Rotatable Bonds: 10 Lipinski's rule of five: Accepted
Polar Surface Area: 26.3 Aromatic Rings: 0
Heavy Atoms: 14 QED Weighted: 0.315

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.599 MDCK Permeability: 0.00002880
Pgp-inhibitor: 0.005 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.735
30% Bioavailability (F30%): 0.953

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.998 Plasma Protein Binding (PPB): 86.46%
Volume Distribution (VD): 1.201 Fu: 27.53%

ADMET: Metabolism

CYP1A2-inhibitor: 0.966 CYP1A2-substrate: 0.276
CYP2C19-inhibitor: 0.726 CYP2C19-substrate: 0.173
CYP2C9-inhibitor: 0.405 CYP2C9-substrate: 0.78
CYP2D6-inhibitor: 0.106 CYP2D6-substrate: 0.237
CYP3A4-inhibitor: 0.528 CYP3A4-substrate: 0.175

ADMET: Excretion

Clearance (CL): 3.687 Half-life (T1/2): 0.504

ADMET: Toxicity

hERG Blockers: 0.044 Human Hepatotoxicity (H-HT): 0.014
Drug-inuced Liver Injury (DILI): 0.065 AMES Toxicity: 0.02
Rat Oral Acute Toxicity: 0.039 Maximum Recommended Daily Dose: 0.015
Skin Sensitization: 0.955 Carcinogencity: 0.36
Eye Corrosion: 0.981 Eye Irritation: 0.991
Respiratory Toxicity: 0.441
*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.