Natural Product: ENC001325

NPs Basic Information

Download MOL File
Name
6-Oxododecanedioic acid
Molecular Formula C12H20O5
IUPAC Name*
6-oxododecanedioic acid
SMILES
C(CCC(=O)CCCCC(=O)O)CCC(=O)O
InChI
InChI=1S/C12H20O5/c13-10(7-4-5-9-12(16)17)6-2-1-3-8-11(14)15/h1-9H2,(H,14,15)(H,16,17)
InChIKey
KYEKIBGSYFYOIE-UHFFFAOYSA-N
Synonyms
6-Oxododecanedioic acid
CAS NA
PubChem CID 581087
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic acids and derivat
      • Class: Keto acids and derivative
        • Subclass: Medium-chain keto acids a
          • Direct Parent: Medium-chain keto acids a

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: 244.28 ALogp: 0.8
HBD: 2 HBA: 5
Rotatable Bonds: 11 Lipinski's rule of five: Accepted
Polar Surface Area: 91.7 Aromatic Rings: 0
Heavy Atoms: 17 QED Weighted: 0.545

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.739 MDCK Permeability: 0.00001480
Pgp-inhibitor: 0.005 Pgp-substrate: 0.006
Human Intestinal Absorption (HIA): 0.23 20% Bioavailability (F20%): 0.054
30% Bioavailability (F30%): 0.118

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.017 Plasma Protein Binding (PPB): 72.21%
Volume Distribution (VD): 0.316 Fu: 22.13%

ADMET: Metabolism

CYP1A2-inhibitor: 0.007 CYP1A2-substrate: 0.069
CYP2C19-inhibitor: 0.017 CYP2C19-substrate: 0.041
CYP2C9-inhibitor: 0.008 CYP2C9-substrate: 0.976
CYP2D6-inhibitor: 0.011 CYP2D6-substrate: 0.128
CYP3A4-inhibitor: 0.005 CYP3A4-substrate: 0.006

ADMET: Excretion

Clearance (CL): 2.835 Half-life (T1/2): 0.907

ADMET: Toxicity

hERG Blockers: 0.005 Human Hepatotoxicity (H-HT): 0.145
Drug-inuced Liver Injury (DILI): 0.065 AMES Toxicity: 0.02
Rat Oral Acute Toxicity: 0.002 Maximum Recommended Daily Dose: 0.029
Skin Sensitization: 0.05 Carcinogencity: 0.038
Eye Corrosion: 0.93 Eye Irritation: 0.851
Respiratory Toxicity: 0.034
*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.