Natural Product: ENC004210

NPs Basic Information

Download MOL File
Name
Nigirpexin A
Molecular Formula C15H16O3
IUPAC Name*
(3S)-8-hydroxy-7-methyl-3-[(1E,3E)-penta-1,3-dienyl]-3,4-dihydroisochromen-1-one
SMILES
C/C=C/C=C/[C@@H]1CC2=C(C(=C(C=C2)C)O)C(=O)O1
InChI
InChI=1S/C15H16O3/c1-3-4-5-6-12-9-11-8-7-10(2)14(16)13(11)15(17)18-12/h3-8,12,16H,9H2,1-2H3/b4-3+,6-5+/t12-/m1/s1
InChIKey
IOUZLGAJKCJHJT-KANVGOIPSA-N
Synonyms
Nigirpexin A
CAS NA
PubChem CID 146684394
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Benzopyrans
        • Subclass: 2-benzopyrans
          • Direct Parent: 2-benzopyrans

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: 3.9
HBD: 1 HBA: 3
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 46.5 Aromatic Rings: 2
Heavy Atoms: 18 QED Weighted: 0.637

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.671 MDCK Permeability: 0.00001840
Pgp-inhibitor: 0.002 Pgp-substrate: 0.22
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.008
30% Bioavailability (F30%): 0.582

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.177 Plasma Protein Binding (PPB): 94.63%
Volume Distribution (VD): 0.742 Fu: 5.42%

ADMET: Metabolism

CYP1A2-inhibitor: 0.942 CYP1A2-substrate: 0.93
CYP2C19-inhibitor: 0.838 CYP2C19-substrate: 0.309
CYP2C9-inhibitor: 0.599 CYP2C9-substrate: 0.974
CYP2D6-inhibitor: 0.863 CYP2D6-substrate: 0.918
CYP3A4-inhibitor: 0.697 CYP3A4-substrate: 0.236

ADMET: Excretion

Clearance (CL): 7.552 Half-life (T1/2): 0.194

ADMET: Toxicity

hERG Blockers: 0.016 Human Hepatotoxicity (H-HT): 0.383
Drug-inuced Liver Injury (DILI): 0.838 AMES Toxicity: 0.491
Rat Oral Acute Toxicity: 0.498 Maximum Recommended Daily Dose: 0.459
Skin Sensitization: 0.785 Carcinogencity: 0.919
Eye Corrosion: 0.115 Eye Irritation: 0.962
Respiratory Toxicity: 0.73
*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.