NPs Basic Information

Name
8-Hydroxy-3-hydroxymethyl-6-methoxy-7-methylisocoumarin
Molecular Formula C12H12O5
IUPAC Name*
8-hydroxy-3-(hydroxymethyl)-6-methoxy-7-methylisochromen-1-one
SMILES
COc1cc2cc(CO)oc(=O)c2c(O)c1C
InChI
InChI=1S/C12H12O5/c1-6-9(16-2)4-7-3-8(5-13)17-12(15)10(7)11(6)14/h3-4,13-14H,5H2,1-2H3
InChIKey
CMOYXKFWGDGMQX-UHFFFAOYSA-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: Phenylpropanoids and poly
      • Class: Isocoumarins and derivati
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Isocoumarins and derivati

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: 236.22 ALogp: 1.3
HBD: 2 HBA: 5
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 79.9 Aromatic Rings: 2
Heavy Atoms: 17 QED Weighted: 0.831

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.864 MDCK Permeability: 0.00000946
Pgp-inhibitor: 0.001 Pgp-substrate: 0.798
Human Intestinal Absorption (HIA): 0.025 20% Bioavailability (F20%): 0.02
30% Bioavailability (F30%): 0.923

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.148 Plasma Protein Binding (PPB): 82.97%
Volume Distribution (VD): 0.849 Fu: 16.58%

ADMET: Metabolism

CYP1A2-inhibitor: 0.929 CYP1A2-substrate: 0.926
CYP2C19-inhibitor: 0.055 CYP2C19-substrate: 0.51
CYP2C9-inhibitor: 0.106 CYP2C9-substrate: 0.746
CYP2D6-inhibitor: 0.025 CYP2D6-substrate: 0.605
CYP3A4-inhibitor: 0.029 CYP3A4-substrate: 0.227

ADMET: Excretion

Clearance (CL): 8.049 Half-life (T1/2): 0.832

ADMET: Toxicity

hERG Blockers: 0.045 Human Hepatotoxicity (H-HT): 0.543
Drug-inuced Liver Injury (DILI): 0.772 AMES Toxicity: 0.128
Rat Oral Acute Toxicity: 0.095 Maximum Recommended Daily Dose: 0.057
Skin Sensitization: 0.784 Carcinogencity: 0.047
Eye Corrosion: 0.006 Eye Irritation: 0.551
Respiratory Toxicity: 0.051
*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.