NPs Basic Information

Name
5′,6′-dehydropiliformic acid
Molecular Formula C11H16O4
IUPAC Name*
2-hex-5-enylidene-3-methylbutanedioicacid
SMILES
C=CCCCC=C(C(=O)O)C(C)C(=O)O
InChI
InChI=1S/C11H16O4/c1-3-4-5-6-7-9(11(14)15)8(2)10(12)13/h3,7-8H,1,4-6H2,2H3,(H,12,13)(H,14,15)/b9-7+/t8-/m0/s1
InChIKey
XXJJXRVXYCYMBK-INTFFVIUSA-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 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: 212.24 ALogp: 2.1
HBD: 2 HBA: 2
Rotatable Bonds: 7 Lipinski's rule of five: Accepted
Polar Surface Area: 74.6 Aromatic Rings: 0
Heavy Atoms: 15 QED Weighted: 0.386

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.55 MDCK Permeability: 0.00192360
Pgp-inhibitor: 0 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.009 20% Bioavailability (F20%): 0.01
30% Bioavailability (F30%): 0.086

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.391 Plasma Protein Binding (PPB): 81.57%
Volume Distribution (VD): 0.235 Fu: 4.19%

ADMET: Metabolism

CYP1A2-inhibitor: 0.006 CYP1A2-substrate: 0.081
CYP2C19-inhibitor: 0.023 CYP2C19-substrate: 0.05
CYP2C9-inhibitor: 0.003 CYP2C9-substrate: 0.867
CYP2D6-inhibitor: 0.01 CYP2D6-substrate: 0.108
CYP3A4-inhibitor: 0.014 CYP3A4-substrate: 0.007

ADMET: Excretion

Clearance (CL): 4.091 Half-life (T1/2): 0.876

ADMET: Toxicity

hERG Blockers: 0.002 Human Hepatotoxicity (H-HT): 0.068
Drug-inuced Liver Injury (DILI): 0.038 AMES Toxicity: 0.005
Rat Oral Acute Toxicity: 0.113 Maximum Recommended Daily Dose: 0.006
Skin Sensitization: 0.798 Carcinogencity: 0.017
Eye Corrosion: 0.987 Eye Irritation: 0.99
Respiratory Toxicity: 0.855
*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.