Natural Product: ENC001055

NPs Basic Information

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Name
3-Hydroxy-4-methoxybenzamide
Molecular Formula C8H9NO3
IUPAC Name*
3-hydroxy-4-methoxybenzamide
SMILES
COC1=C(C=C(C=C1)C(=O)N)O
InChI
InChI=1S/C8H9NO3/c1-12-7-3-2-5(8(9)11)4-6(7)10/h2-4,10H,1H3,(H2,9,11)
InChIKey
DXKBWXYICSWPJQ-UHFFFAOYSA-N
Synonyms
3-hydroxy-4-methoxybenzamide; 109737-15-7; NSC602739; SCHEMBL2905586; AKOS017518712; MB32793; NSC-602739
CAS NA
PubChem CID 353713
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Phenols
        • Subclass: Methoxyphenols
          • Direct Parent: Methoxyphenols

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: 167.16 ALogp: 0.8
HBD: 2 HBA: 3
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 72.6 Aromatic Rings: 1
Heavy Atoms: 12 QED Weighted: 0.687

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.677 MDCK Permeability: 0.00000971
Pgp-inhibitor: 0.001 Pgp-substrate: 0.98
Human Intestinal Absorption (HIA): 0.007 20% Bioavailability (F20%): 0.004
30% Bioavailability (F30%): 0.845

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.949 Plasma Protein Binding (PPB): 66.46%
Volume Distribution (VD): 1.091 Fu: 43.69%

ADMET: Metabolism

CYP1A2-inhibitor: 0.488 CYP1A2-substrate: 0.873
CYP2C19-inhibitor: 0.048 CYP2C19-substrate: 0.063
CYP2C9-inhibitor: 0.041 CYP2C9-substrate: 0.682
CYP2D6-inhibitor: 0.064 CYP2D6-substrate: 0.442
CYP3A4-inhibitor: 0.028 CYP3A4-substrate: 0.2

ADMET: Excretion

Clearance (CL): 11.905 Half-life (T1/2): 0.68

ADMET: Toxicity

hERG Blockers: 0.077 Human Hepatotoxicity (H-HT): 0.057
Drug-inuced Liver Injury (DILI): 0.539 AMES Toxicity: 0.026
Rat Oral Acute Toxicity: 0.028 Maximum Recommended Daily Dose: 0.014
Skin Sensitization: 0.088 Carcinogencity: 0.217
Eye Corrosion: 0.008 Eye Irritation: 0.9
Respiratory Toxicity: 0.035
*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.