Natural Product: ENC001449

NPs Basic Information

Download MOL File
Name
N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzamide
Molecular Formula C16H17NO2
IUPAC Name*
N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzamide
SMILES
C1=CC=C(C=C1)C[C@@H](CO)NC(=O)C2=CC=CC=C2
InChI
InChI=1S/C16H17NO2/c18-12-15(11-13-7-3-1-4-8-13)17-16(19)14-9-5-2-6-10-14/h1-10,15,18H,11-12H2,(H,17,19)/t15-/m0/s1
InChIKey
RFYNAVYPYXLVOM-HNNXBMFYSA-N
Synonyms
N-benzoylphenylalaninol; (S)-N-(1-Hydroxy-3-phenylpropan-2-yl)benzamide; 4503-96-2; N-Benzoyl-L-phenyalaninol; Oprea1_816797; N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzamide; CHEMBL469704; SCHEMBL3682311; CHEBI:145107; ZINC387871; (S)-2-Benzoylamino-3-phenyl-1-propanol; (S)-N-(1-Benzyl-2-hydroxyethyl)benzamide; V10326
CAS NA
PubChem CID 852848
ChEMBL ID CHEMBL469704
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Phenethylamines
          • Direct Parent: Amphetamines and derivati

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: 255.31 ALogp: 2.5
HBD: 2 HBA: 2
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 49.3 Aromatic Rings: 2
Heavy Atoms: 19 QED Weighted: 0.863

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.188 MDCK Permeability: 0.00012844
Pgp-inhibitor: 0.025 Pgp-substrate: 0.466
Human Intestinal Absorption (HIA): 0.013 20% Bioavailability (F20%): 0.985
30% Bioavailability (F30%): 0.978

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.681 Plasma Protein Binding (PPB): 90.99%
Volume Distribution (VD): 0.848 Fu: 7.83%

ADMET: Metabolism

CYP1A2-inhibitor: 0.818 CYP1A2-substrate: 0.076
CYP2C19-inhibitor: 0.481 CYP2C19-substrate: 0.087
CYP2C9-inhibitor: 0.469 CYP2C9-substrate: 0.138
CYP2D6-inhibitor: 0.016 CYP2D6-substrate: 0.355
CYP3A4-inhibitor: 0.08 CYP3A4-substrate: 0.23

ADMET: Excretion

Clearance (CL): 7.907 Half-life (T1/2): 0.825

ADMET: Toxicity

hERG Blockers: 0.152 Human Hepatotoxicity (H-HT): 0.544
Drug-inuced Liver Injury (DILI): 0.803 AMES Toxicity: 0.029
Rat Oral Acute Toxicity: 0.009 Maximum Recommended Daily Dose: 0.039
Skin Sensitization: 0.494 Carcinogencity: 0.196
Eye Corrosion: 0.004 Eye Irritation: 0.325
Respiratory Toxicity: 0.027
*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
ENC000077 0.594 D0G1VX 0.594
ENC000295 0.554 D0T5UL 0.507
ENC000093 0.548 D04DXN 0.466
ENC001737 0.480 D0J5RN 0.434
ENC001523 0.479 D07HQC 0.434
ENC000302 0.446 D0D4PB 0.420
ENC003032 0.430 D03HCZ 0.416
ENC005603 0.427 D0X2DK 0.415
ENC003342 0.414 D06FZX 0.402
ENC005604 0.411 D0M9DC 0.400
*Note: the compound similarity was calculated by RDKIT.