NPs Basic Information

Name
2-phenylacetamine
Molecular Formula C8H9NO
IUPAC Name*
2-phenylacetamide
SMILES
NC(=O)Cc1ccccc1
InChI
InChI=1S/C8H9NO/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10)
InChIKey
LSBDFXRDZJMBSC-UHFFFAOYSA-N
Synonyms
NA
CAS NA
PubChem CID NA
ChEMBL ID NA
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Benzene and substituted d

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: 135.17 ALogp: 0.7
HBD: 1 HBA: 1
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 43.1 Aromatic Rings: 1
Heavy Atoms: 10 QED Weighted: 0.648

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.732 MDCK Permeability: 0.00008920
Pgp-inhibitor: 0 Pgp-substrate: 0.96
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.076
30% Bioavailability (F30%): 0.013

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.997 Plasma Protein Binding (PPB): 55.83%
Volume Distribution (VD): 0.672 Fu: 47.21%

ADMET: Metabolism

CYP1A2-inhibitor: 0.286 CYP1A2-substrate: 0.111
CYP2C19-inhibitor: 0.059 CYP2C19-substrate: 0.107
CYP2C9-inhibitor: 0.031 CYP2C9-substrate: 0.191
CYP2D6-inhibitor: 0.009 CYP2D6-substrate: 0.231
CYP3A4-inhibitor: 0.017 CYP3A4-substrate: 0.236

ADMET: Excretion

Clearance (CL): 9.825 Half-life (T1/2): 0.513

ADMET: Toxicity

hERG Blockers: 0.058 Human Hepatotoxicity (H-HT): 0.158
Drug-inuced Liver Injury (DILI): 0.777 AMES Toxicity: 0.468
Rat Oral Acute Toxicity: 0.015 Maximum Recommended Daily Dose: 0.008
Skin Sensitization: 0.409 Carcinogencity: 0.197
Eye Corrosion: 0.005 Eye Irritation: 0.726
Respiratory Toxicity: 0.015
*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
ENC000219 1.000 D07ONP 0.641
ENC000218 0.697 D0R1CR 0.564
ENC000054 0.697 D05OIS 0.545
ENC000208 0.639 D05BMG 0.514
ENC000130 0.564 D0T3LF 0.514
ENC000076 0.559 D0P9AC 0.500
ENC000004 0.553 D0P2GK 0.500
ENC000308 0.553 D0U0RZ 0.487
ENC000205 0.545 D00DZN 0.477
ENC000014 0.545 D0X9RY 0.472
*Note: the compound similarity was calculated by RDKIT.