NPs Basic Information

Name
Ustusorane A
Molecular Formula C15H18O4
IUPAC Name*
7-(hydroxymethyl)-6-(2-hydroxypropyl)-2-propan-2-ylidene-1-benzofuran-3-one
SMILES
CC(CC1=C(C2=C(C=C1)C(=O)C(=C(C)C)O2)CO)O
InChI
InChI=1S/C15H18O4/c1-8(2)14-13(18)11-5-4-10(6-9(3)17)12(7-16)15(11)19-14/h4-5,9,16-17H,6-7H2,1-3H3
InChIKey
FYUKKVDWTSHXKN-UHFFFAOYSA-N
Synonyms
USTUSORANE A; CHEMBL1077457
CAS NA
PubChem CID 44557644
ChEMBL ID CHEMBL1077457
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Benzofurans
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Benzofurans

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: 262.3 ALogp: 2.1
HBD: 2 HBA: 4
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 66.8 Aromatic Rings: 2
Heavy Atoms: 19 QED Weighted: 0.822

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.06 MDCK Permeability: 0.00001030
Pgp-inhibitor: 0 Pgp-substrate: 0.718
Human Intestinal Absorption (HIA): 0.015 20% Bioavailability (F20%): 0.005
30% Bioavailability (F30%): 0.012

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.054 Plasma Protein Binding (PPB): 87.91%
Volume Distribution (VD): 1.473 Fu: 18.22%

ADMET: Metabolism

CYP1A2-inhibitor: 0.963 CYP1A2-substrate: 0.721
CYP2C19-inhibitor: 0.051 CYP2C19-substrate: 0.789
CYP2C9-inhibitor: 0.05 CYP2C9-substrate: 0.554
CYP2D6-inhibitor: 0.027 CYP2D6-substrate: 0.255
CYP3A4-inhibitor: 0.023 CYP3A4-substrate: 0.44

ADMET: Excretion

Clearance (CL): 9.404 Half-life (T1/2): 0.949

ADMET: Toxicity

hERG Blockers: 0.005 Human Hepatotoxicity (H-HT): 0.921
Drug-inuced Liver Injury (DILI): 0.982 AMES Toxicity: 0.557
Rat Oral Acute Toxicity: 0.562 Maximum Recommended Daily Dose: 0.686
Skin Sensitization: 0.694 Carcinogencity: 0.814
Eye Corrosion: 0.003 Eye Irritation: 0.02
Respiratory Toxicity: 0.59
*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.