Natural Product: ENC003034

NPs Basic Information

Download MOL File
Name
8-Methoxynaphthalene-1,7-diol
Molecular Formula C11H10O3
IUPAC Name*
8-methoxynaphthalene-1,7-diol
SMILES
COC1=C(C=CC2=C1C(=CC=C2)O)O
InChI
InChI=1S/C11H10O3/c1-14-11-9(13)6-5-7-3-2-4-8(12)10(7)11/h2-6,12-13H,1H3
InChIKey
MXKCIJHLIAYIAO-UHFFFAOYSA-N
Synonyms
8-methoxynaphthalene-1,7-diol
CAS NA
PubChem CID 86279732
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Naphthalenes
        • Subclass: Naphthols and derivatives
          • Direct Parent: Naphthols and derivatives

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: 190.19 ALogp: 2.4
HBD: 2 HBA: 3
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 49.7 Aromatic Rings: 2
Heavy Atoms: 14 QED Weighted: 0.726

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.77 MDCK Permeability: 0.00001670
Pgp-inhibitor: 0.002 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.015
30% Bioavailability (F30%): 0.023

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.227 Plasma Protein Binding (PPB): 95.30%
Volume Distribution (VD): 0.509 Fu: 5.05%

ADMET: Metabolism

CYP1A2-inhibitor: 0.986 CYP1A2-substrate: 0.889
CYP2C19-inhibitor: 0.413 CYP2C19-substrate: 0.174
CYP2C9-inhibitor: 0.492 CYP2C9-substrate: 0.914
CYP2D6-inhibitor: 0.756 CYP2D6-substrate: 0.865
CYP3A4-inhibitor: 0.442 CYP3A4-substrate: 0.243

ADMET: Excretion

Clearance (CL): 13.855 Half-life (T1/2): 0.81

ADMET: Toxicity

hERG Blockers: 0.031 Human Hepatotoxicity (H-HT): 0.017
Drug-inuced Liver Injury (DILI): 0.374 AMES Toxicity: 0.697
Rat Oral Acute Toxicity: 0.457 Maximum Recommended Daily Dose: 0.039
Skin Sensitization: 0.938 Carcinogencity: 0.84
Eye Corrosion: 0.317 Eye Irritation: 0.985
Respiratory Toxicity: 0.438
*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.