Natural Product: ENC001372

NPs Basic Information

Download MOL File
Name
1,10b(2H)-Dihydropyrano[3,4,5-jk]fluorene
Molecular Formula C15H12O
IUPAC Name*
3-oxatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10,12,14-hexaene
SMILES
C1C2C3=CC=CC=C3C4=CC=CC(=C24)CO1
InChI
InChI=1S/C15H12O/c1-2-6-12-11(5-1)13-7-3-4-10-8-16-9-14(12)15(10)13/h1-7,14H,8-9H2
InChIKey
DZYSMGRTXSUCRH-UHFFFAOYSA-N
Synonyms
1,10b(2H)-Dihydropyrano[3,4,5-jk]fluorene; SCHEMBL1099557; 3,10b-Dihydro-1H-indeno[1,2,3-de]isochromene #
CAS NA
PubChem CID 601134
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Fluorenes
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Fluorenes

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: 208.25 ALogp: 2.8
HBD: 0 HBA: 1
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 9.2 Aromatic Rings: 4
Heavy Atoms: 16 QED Weighted: 0.633

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.545 MDCK Permeability: 0.00003010
Pgp-inhibitor: 0.318 Pgp-substrate: 0.027
Human Intestinal Absorption (HIA): 0.002 20% Bioavailability (F20%): 0.279
30% Bioavailability (F30%): 0.046

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.95 Plasma Protein Binding (PPB): 95.40%
Volume Distribution (VD): 1.61 Fu: 4.34%

ADMET: Metabolism

CYP1A2-inhibitor: 0.384 CYP1A2-substrate: 0.891
CYP2C19-inhibitor: 0.622 CYP2C19-substrate: 0.658
CYP2C9-inhibitor: 0.469 CYP2C9-substrate: 0.707
CYP2D6-inhibitor: 0.069 CYP2D6-substrate: 0.837
CYP3A4-inhibitor: 0.369 CYP3A4-substrate: 0.738

ADMET: Excretion

Clearance (CL): 3.78 Half-life (T1/2): 0.151

ADMET: Toxicity

hERG Blockers: 0.069 Human Hepatotoxicity (H-HT): 0.067
Drug-inuced Liver Injury (DILI): 0.234 AMES Toxicity: 0.964
Rat Oral Acute Toxicity: 0.331 Maximum Recommended Daily Dose: 0.93
Skin Sensitization: 0.384 Carcinogencity: 0.768
Eye Corrosion: 0.003 Eye Irritation: 0.667
Respiratory Toxicity: 0.402
*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.