Natural Product: ENC004974

NPs Basic Information

Download MOL File
Name
phragamide B
Molecular Formula C9H15NO3
IUPAC Name*
2-methyl-N-(3-oxobutanoyl)butanamide
SMILES
CCC(C)C(=O)NC(=O)CC(C)=O
InChI
InChI=1S/C9H15NO3/c1-4-6(2)9(13)10-8(12)5-7(3)11/h6H,4-5H2,1-3H3,(H,10,12,13)
InChIKey
HSGMGFMNWAZIDN-UHFFFAOYSA-N
Synonyms
NA
CAS NA
PubChem CID NA
ChEMBL ID NA
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Fatty Acyls
        • Subclass: Fatty amides
          • Direct Parent: N-acyl amines

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: 185.22 ALogp: 0.7
HBD: 1 HBA: 3
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 63.2 Aromatic Rings: 0
Heavy Atoms: 13 QED Weighted: 0.666

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.477 MDCK Permeability: 0.00003310
Pgp-inhibitor: 0.061 Pgp-substrate: 0.258
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.006
30% Bioavailability (F30%): 0.005

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.998 Plasma Protein Binding (PPB): 20.21%
Volume Distribution (VD): 0.504 Fu: 76.76%

ADMET: Metabolism

CYP1A2-inhibitor: 0.027 CYP1A2-substrate: 0.511
CYP2C19-inhibitor: 0.076 CYP2C19-substrate: 0.731
CYP2C9-inhibitor: 0.02 CYP2C9-substrate: 0.268
CYP2D6-inhibitor: 0.006 CYP2D6-substrate: 0.165
CYP3A4-inhibitor: 0.017 CYP3A4-substrate: 0.486

ADMET: Excretion

Clearance (CL): 7.878 Half-life (T1/2): 0.888

ADMET: Toxicity

hERG Blockers: 0.01 Human Hepatotoxicity (H-HT): 0.062
Drug-inuced Liver Injury (DILI): 0.132 AMES Toxicity: 0.025
Rat Oral Acute Toxicity: 0.06 Maximum Recommended Daily Dose: 0.023
Skin Sensitization: 0.806 Carcinogencity: 0.015
Eye Corrosion: 0.087 Eye Irritation: 0.606
Respiratory Toxicity: 0.223
*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.