Natural Product: ENC000828

NPs Basic Information

Download MOL File
Name
Norbornyl acetate
Molecular Formula C9H14O2
IUPAC Name*
2-bicyclo[2.2.1]heptanyl acetate
SMILES
CC(=O)OC1CC2CCC1C2
InChI
InChI=1S/C9H14O2/c1-6(10)11-9-5-7-2-3-8(9)4-7/h7-9H,2-5H2,1H3
InChIKey
YXNICIBZSREEPY-UHFFFAOYSA-N
Synonyms
Norbornyl acetate; 2-Norbornyl acetate; 34640-76-1; Bicyclo[2.2.1]hept-2-yl acetate; Bicyclo[2.2.1]heptan-2-ol, acetate; Norborneol acetate; Bicyclo(2.2.1)heptan-2-ol, acetate; Bicyclo(2.2.1)heptan-2-ol, 2-acetate; Bicyclo(2.2.1)hept-2-yl acetate; Bicyclo[2.2.1]heptan-2-ol, 2-acetate; EINECS 252-123-6; NSC 529406; BICYCLO[2.2.1]HEPTAN-2-YL ACETATE; SCHEMBL2623615; DTXSID60885592; NSC529406; AKOS024341080; NSC-529406; Acetic acid, bicyclo[2.2.1]hept-2-yl ester
CAS 34640-76-1
PubChem CID 101199
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Prenol lipids
        • Subclass: Monoterpenoids
          • Direct Parent: Bicyclic monoterpenoids

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: 154.21 ALogp: 1.9
HBD: 0 HBA: 2
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 26.3 Aromatic Rings: 2
Heavy Atoms: 11 QED Weighted: 0.542

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.516 MDCK Permeability: 0.00005310
Pgp-inhibitor: 0.009 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.01 20% Bioavailability (F20%): 0.003
30% Bioavailability (F30%): 0.04

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.994 Plasma Protein Binding (PPB): 38.76%
Volume Distribution (VD): 0.955 Fu: 57.92%

ADMET: Metabolism

CYP1A2-inhibitor: 0.084 CYP1A2-substrate: 0.144
CYP2C19-inhibitor: 0.033 CYP2C19-substrate: 0.737
CYP2C9-inhibitor: 0.018 CYP2C9-substrate: 0.806
CYP2D6-inhibitor: 0.011 CYP2D6-substrate: 0.572
CYP3A4-inhibitor: 0.113 CYP3A4-substrate: 0.295

ADMET: Excretion

Clearance (CL): 6.19 Half-life (T1/2): 0.609

ADMET: Toxicity

hERG Blockers: 0.012 Human Hepatotoxicity (H-HT): 0.429
Drug-inuced Liver Injury (DILI): 0.591 AMES Toxicity: 0.042
Rat Oral Acute Toxicity: 0.01 Maximum Recommended Daily Dose: 0.387
Skin Sensitization: 0.944 Carcinogencity: 0.394
Eye Corrosion: 0.881 Eye Irritation: 0.974
Respiratory Toxicity: 0.304
*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.