Natural Product: ENC001367

NPs Basic Information

Download MOL File
Name
3-Methoxy-2-naphthol
Molecular Formula C11H10O2
IUPAC Name*
3-methoxynaphthalen-2-ol
SMILES
COC1=CC2=CC=CC=C2C=C1O
InChI
InChI=1S/C11H10O2/c1-13-11-7-9-5-3-2-4-8(9)6-10(11)12/h2-7,12H,1H3
InChIKey
SJTNTIRIRIPZDV-UHFFFAOYSA-N
Synonyms
3-Methoxy-2-naphthol; 18515-11-2; 3-methoxynaphthalen-2-ol; 2-Naphthalenol, 3-methoxy-; 2-Hydroxy-3-methoxynaphthalene; 3-METHOXY-2-NAPHTHOL 97; 2-Naphthol, 3-methoxy-; 2-Methoxy-3-naphthol; 3-methoxy-2-naphthalenol; 3-Methoxy-2-naphthol #; 3-methoxy-naphthalen-2-ol; 3-Methoxy-2-naphthol, 97%; SCHEMBL6232041; BDBM36296; DTXSID40171723; ZINC402384; MFCD00029345; AKOS009143252; DB-128412; CS-0044849; D97763; J-011871
CAS 18515-11-2
PubChem CID 599943
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: 174.2 ALogp: 2.8
HBD: 1 HBA: 2
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 29.5 Aromatic Rings: 2
Heavy Atoms: 13 QED Weighted: 0.718

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.47 MDCK Permeability: 0.00002190
Pgp-inhibitor: 0.003 Pgp-substrate: 0.032
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.079
30% Bioavailability (F30%): 0.394

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.374 Plasma Protein Binding (PPB): 95.62%
Volume Distribution (VD): 0.886 Fu: 3.73%

ADMET: Metabolism

CYP1A2-inhibitor: 0.986 CYP1A2-substrate: 0.935
CYP2C19-inhibitor: 0.713 CYP2C19-substrate: 0.345
CYP2C9-inhibitor: 0.321 CYP2C9-substrate: 0.876
CYP2D6-inhibitor: 0.684 CYP2D6-substrate: 0.902
CYP3A4-inhibitor: 0.208 CYP3A4-substrate: 0.299

ADMET: Excretion

Clearance (CL): 13.238 Half-life (T1/2): 0.785

ADMET: Toxicity

hERG Blockers: 0.052 Human Hepatotoxicity (H-HT): 0.095
Drug-inuced Liver Injury (DILI): 0.685 AMES Toxicity: 0.747
Rat Oral Acute Toxicity: 0.075 Maximum Recommended Daily Dose: 0.671
Skin Sensitization: 0.933 Carcinogencity: 0.784
Eye Corrosion: 0.654 Eye Irritation: 0.99
Respiratory Toxicity: 0.775
*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.