Natural Product: ENC001033

NPs Basic Information

Download MOL File
Name
N-(2-hydroxy-2-phenylethyl)acetamide
Molecular Formula C10H13NO2
IUPAC Name*
N-(2-hydroxy-2-phenylethyl)acetamide
SMILES
CC(=O)NCC(C1=CC=CC=C1)O
InChI
InChI=1S/C10H13NO2/c1-8(12)11-7-10(13)9-5-3-2-4-6-9/h2-6,10,13H,7H2,1H3,(H,11,12)
InChIKey
KJCJYQYRPOJUKJ-UHFFFAOYSA-N
Synonyms
N-(2-hydroxy-2-phenylethyl)acetamide; 3306-05-6; N-(2-hydroxy-2-phenyl-ethyl)-acetamide; NSC114228; SCHEMBL885090; DTXSID90297124; AKOS008977316; alpha-(Acetylaminomethyl)benzyl alcohol; HY-W164451; NSC-114228; DS-011544; CS-0221825; EN300-100177; N-(2-HYDROXY-2-PHENYL-ETHYL)ACETAMIDE; Z255306774
CAS 3306-05-6
PubChem CID 270963
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
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: 179.22 ALogp: 0.4
HBD: 2 HBA: 2
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 49.3 Aromatic Rings: 1
Heavy Atoms: 13 QED Weighted: 0.734

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.605 MDCK Permeability: 0.00002670
Pgp-inhibitor: 0 Pgp-substrate: 0.102
Human Intestinal Absorption (HIA): 0.067 20% Bioavailability (F20%): 0.065
30% Bioavailability (F30%): 0.806

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.843 Plasma Protein Binding (PPB): 11.56%
Volume Distribution (VD): 0.911 Fu: 76.22%

ADMET: Metabolism

CYP1A2-inhibitor: 0.073 CYP1A2-substrate: 0.095
CYP2C19-inhibitor: 0.06 CYP2C19-substrate: 0.812
CYP2C9-inhibitor: 0.012 CYP2C9-substrate: 0.101
CYP2D6-inhibitor: 0.024 CYP2D6-substrate: 0.337
CYP3A4-inhibitor: 0.009 CYP3A4-substrate: 0.196

ADMET: Excretion

Clearance (CL): 3.69 Half-life (T1/2): 0.718

ADMET: Toxicity

hERG Blockers: 0.035 Human Hepatotoxicity (H-HT): 0.227
Drug-inuced Liver Injury (DILI): 0.031 AMES Toxicity: 0.071
Rat Oral Acute Toxicity: 0.015 Maximum Recommended Daily Dose: 0.092
Skin Sensitization: 0.147 Carcinogencity: 0.022
Eye Corrosion: 0.003 Eye Irritation: 0.047
Respiratory Toxicity: 0.023
*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
ENC000173 0.561 D00HHS 0.468
ENC000693 0.522 D0LG8E 0.468
ENC001819 0.500 D0R1CR 0.408
ENC001934 0.467 D05OFX 0.387
ENC001960 0.467 D0X9RY 0.386
ENC000218 0.455 D0O6IU 0.380
ENC000717 0.453 D00DZN 0.377
ENC000191 0.452 D05OIS 0.372
ENC000192 0.452 D0P6UB 0.367
ENC000326 0.448 D01ZJK 0.367
*Note: the compound similarity was calculated by RDKIT.