Natural Product: ENC003668

NPs Basic Information

Download MOL File
Name
(E)-7-(3-methyl-4-oxo-6,7,8,8a-tetrahydro-4H-pyrrolo[2,1-b][1,3]oxazin-2-yl)hept-2-enoic acid
Molecular Formula C15H21NO4
IUPAC Name*
(E)-7-(3-methyl-4-oxo-6,7,8,8a-tetrahydropyrrolo[2,1-b][1,3]oxazin-2-yl)hept-2-enoic acid
SMILES
CC1=C(OC2CCCN2C1=O)CCCC/C=C/C(=O)O
InChI
InChI=1S/C15H21NO4/c1-11-12(7-4-2-3-5-9-14(17)18)20-13-8-6-10-16(13)15(11)19/h5,9,13H,2-4,6-8,10H2,1H3,(H,17,18)/b9-5+
InChIKey
VAXDOPFIFJJTAB-WEVVVXLNSA-N
Synonyms
(E)-7-(3-methyl-4-oxo-6,7,8,8a-tetrahydro-4H-pyrrolo[2,1-b][1,3]oxazin-2-yl)hept-2-enoic acid
CAS NA
PubChem CID 139585767
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 acids and conjugate
          • Direct Parent: Medium-chain fatty acids

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: 279.33 ALogp: 2.2
HBD: 1 HBA: 4
Rotatable Bonds: 6 Lipinski's rule of five: Accepted
Polar Surface Area: 66.8 Aromatic Rings: 2
Heavy Atoms: 20 QED Weighted: 0.599

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.141 MDCK Permeability: 0.00007990
Pgp-inhibitor: 0.004 Pgp-substrate: 0.007
Human Intestinal Absorption (HIA): 0.013 20% Bioavailability (F20%): 0.002
30% Bioavailability (F30%): 0.007

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.51 Plasma Protein Binding (PPB): 77.23%
Volume Distribution (VD): 0.308 Fu: 18.90%

ADMET: Metabolism

CYP1A2-inhibitor: 0.018 CYP1A2-substrate: 0.094
CYP2C19-inhibitor: 0.03 CYP2C19-substrate: 0.108
CYP2C9-inhibitor: 0.006 CYP2C9-substrate: 0.946
CYP2D6-inhibitor: 0.031 CYP2D6-substrate: 0.165
CYP3A4-inhibitor: 0.038 CYP3A4-substrate: 0.049

ADMET: Excretion

Clearance (CL): 5.898 Half-life (T1/2): 0.787

ADMET: Toxicity

hERG Blockers: 0.004 Human Hepatotoxicity (H-HT): 0.398
Drug-inuced Liver Injury (DILI): 0.053 AMES Toxicity: 0.012
Rat Oral Acute Toxicity: 0.002 Maximum Recommended Daily Dose: 0.581
Skin Sensitization: 0.604 Carcinogencity: 0.427
Eye Corrosion: 0.126 Eye Irritation: 0.109
Respiratory Toxicity: 0.036
*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.