Natural Product: ENC000805

NPs Basic Information

Download MOL File
Name
[2-(2-Aminopropoxy)-3-methylphenyl]methanol
Molecular Formula C11H17NO2
IUPAC Name*
[2-(2-aminopropoxy)-3-methylphenyl]methanol
SMILES
CC1=C(C(=CC=C1)CO)OCC(C)N
InChI
InChI=1S/C11H17NO2/c1-8-4-3-5-10(6-13)11(8)14-7-9(2)12/h3-5,9,13H,6-7,12H2,1-2H3
InChIKey
XMJYSMLLWRQQAE-UHFFFAOYSA-N
Synonyms
[2-(2-Aminopropoxy)-3-methylphenyl]methanol; 53566-98-6; 2-hydroxymexiletine; Hydroxymethylmexiletine; Benzenemethanol, 2-(2-aminopropoxy)-3-methyl-; 0G7UJL9QZJ; 6-Hydroxymethylmexiletine; (2-(2-AMINOPROPOXY)-3-METHYLPHENYL)METHANOL; UNII-0G7UJL9QZJ; DTXSID00968333; CHEBI:172437; KO-2259; [2-(2-Aminopropoxy)-3-methylphenyl]methanol #
CAS 53566-98-6
PubChem CID 93285
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Phenol ethers
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Phenol ethers

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

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

Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name
Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name

NPs Physi-Chem Properties

Molecular Weight: 195.26 ALogp: 0.9
HBD: 2 HBA: 3
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 55.5 Aromatic Rings: 1
Heavy Atoms: 14 QED Weighted: 0.768

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.914 MDCK Permeability: 0.00003050
Pgp-inhibitor: 0 Pgp-substrate: 0.127
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.003
30% Bioavailability (F30%): 0.002

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.771 Plasma Protein Binding (PPB): 39.95%
Volume Distribution (VD): 2.699 Fu: 72.85%

ADMET: Metabolism

CYP1A2-inhibitor: 0.739 CYP1A2-substrate: 0.108
CYP2C19-inhibitor: 0.025 CYP2C19-substrate: 0.653
CYP2C9-inhibitor: 0.002 CYP2C9-substrate: 0.062
CYP2D6-inhibitor: 0.878 CYP2D6-substrate: 0.904
CYP3A4-inhibitor: 0.036 CYP3A4-substrate: 0.421

ADMET: Excretion

Clearance (CL): 8.012 Half-life (T1/2): 0.778

ADMET: Toxicity

hERG Blockers: 0.063 Human Hepatotoxicity (H-HT): 0.206
Drug-inuced Liver Injury (DILI): 0.029 AMES Toxicity: 0.357
Rat Oral Acute Toxicity: 0.643 Maximum Recommended Daily Dose: 0.071
Skin Sensitization: 0.309 Carcinogencity: 0.161
Eye Corrosion: 0.003 Eye Irritation: 0.019
Respiratory Toxicity: 0.363
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC001315 0.360 D0X0RI 0.659
ENC000407 0.340 D01PJR 0.339
ENC003028 0.340 D0F2PO 0.290
ENC004302 0.328 D04JEE 0.278
ENC000364 0.319 D0W1RY 0.278
ENC005504 0.317 D0K5CB 0.277
ENC006038 0.302 D02ZJI 0.277
ENC000365 0.300 D04EYC 0.273
ENC001334 0.300 D0U3DU 0.270
ENC006137 0.293 D05BMG 0.269
*Note: the compound similarity was calculated by RDKIT.