NPs Basic Information

Name
1,8-Dimethoxynaphthalene
Molecular Formula C12H12O2
IUPAC Name*
1,8-dimethoxynaphthalene
SMILES
COC1=CC=CC2=C1C(=CC=C2)OC
InChI
InChI=1S/C12H12O2/c1-13-10-7-3-5-9-6-4-8-11(14-2)12(9)10/h3-8H,1-2H3
InChIKey
QRPDMEIIZPOYED-UHFFFAOYSA-N
Synonyms
1,8-dimethoxynaphthalene; 10075-66-8; Naphthalene, 1,8-dimethoxy-; MFCD00226962; 1,8-Dimethoxy-Naphthalene; Naphthalene,1,8-dimethoxy-; SCHEMBL443530; DTXSID00398459; ZINC392751; AKOS006271912; DS-4463; SY270809; DB-058485; CS-0439695; FT-0704563; F15627
CAS 10075-66-8
PubChem CID 3998082
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Naphthalenes
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Naphthalenes

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: 188.22 ALogp: 3.1
HBD: 0 HBA: 2
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 18.5 Aromatic Rings: 2
Heavy Atoms: 14 QED Weighted: 0.716

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.536 MDCK Permeability: 0.00002570
Pgp-inhibitor: 0.026 Pgp-substrate: 0.083
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.018
30% Bioavailability (F30%): 0.076

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.627 Plasma Protein Binding (PPB): 92.89%
Volume Distribution (VD): 1.099 Fu: 4.15%

ADMET: Metabolism

CYP1A2-inhibitor: 0.99 CYP1A2-substrate: 0.961
CYP2C19-inhibitor: 0.944 CYP2C19-substrate: 0.804
CYP2C9-inhibitor: 0.572 CYP2C9-substrate: 0.906
CYP2D6-inhibitor: 0.601 CYP2D6-substrate: 0.931
CYP3A4-inhibitor: 0.691 CYP3A4-substrate: 0.498

ADMET: Excretion

Clearance (CL): 10.29 Half-life (T1/2): 0.701

ADMET: Toxicity

hERG Blockers: 0.171 Human Hepatotoxicity (H-HT): 0.054
Drug-inuced Liver Injury (DILI): 0.569 AMES Toxicity: 0.663
Rat Oral Acute Toxicity: 0.041 Maximum Recommended Daily Dose: 0.026
Skin Sensitization: 0.891 Carcinogencity: 0.876
Eye Corrosion: 0.453 Eye Irritation: 0.99
Respiratory Toxicity: 0.315
*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.