Natural Product: ENC000218

NPs Basic Information

Download MOL File
Name
Phenylacetone
Molecular Formula C9H10O
IUPAC Name*
1-phenylpropan-2-one
SMILES
CC(=O)CC1=CC=CC=C1
InChI
InChI=1S/C9H10O/c1-8(10)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChIKey
QCCDLTOVEPVEJK-UHFFFAOYSA-N
Synonyms
Phenylacetone; 1-phenylpropan-2-one; 103-79-7; 1-Phenyl-2-propanone; Benzyl methyl ketone; Methyl benzyl ketone; Phenyl-2-propanone; 1-Phenylacetone; 2-Propanone, 1-phenyl-; 3-Phenyl-2-propanone; Phenylmethyl methyl ketone; phenyl acetone; 1-phenyl-propan-2-one; 136675-26-8; O7IZH10V9Y; CHEMBL3800510; NSC-9827; NSC 9827; Phenylacetone, 99%; EINECS 203-144-4; UNII-O7IZH10V9Y; (phenyl)acetone; AI3-02938; DEA No. 8501; methylbenzyl ketone; phenyl 2-propanone; 1-Phenylpropane-2-one; PHENYLACETONE [MI]; SCHEMBL43943; ghl.PD_Mitscher_leg0.660; DTXSID1059280; SCHEMBL13341529; CHEBI:52052; HSDB 8385; NSC9827; Phenylacetone, analytical standard; BCP22277; ZINC1700205; BDBM50167968; STL373560; AKOS004905656; FT-0673719; A800807; Q418831; AMFETAMINE SULFATE IMPURITY B [EP IMPURITY]
CAS 103-79-7
PubChem CID 7678
ChEMBL ID CHEMBL3800510
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Phenylpropanes
          • Direct Parent: Phenylpropanes

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: 134.17 ALogp: 1.4
HBD: 0 HBA: 1
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 17.1 Aromatic Rings: 1
Heavy Atoms: 10 QED Weighted: 0.607

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.272 MDCK Permeability: 0.00004190
Pgp-inhibitor: 0 Pgp-substrate: 0.38
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.003
30% Bioavailability (F30%): 0.001

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.479 Plasma Protein Binding (PPB): 53.75%
Volume Distribution (VD): 0.707 Fu: 32.61%

ADMET: Metabolism

CYP1A2-inhibitor: 0.531 CYP1A2-substrate: 0.669
CYP2C19-inhibitor: 0.685 CYP2C19-substrate: 0.686
CYP2C9-inhibitor: 0.161 CYP2C9-substrate: 0.33
CYP2D6-inhibitor: 0.01 CYP2D6-substrate: 0.464
CYP3A4-inhibitor: 0.018 CYP3A4-substrate: 0.481

ADMET: Excretion

Clearance (CL): 11.192 Half-life (T1/2): 0.834

ADMET: Toxicity

hERG Blockers: 0.031 Human Hepatotoxicity (H-HT): 0.507
Drug-inuced Liver Injury (DILI): 0.756 AMES Toxicity: 0.024
Rat Oral Acute Toxicity: 0.034 Maximum Recommended Daily Dose: 0.016
Skin Sensitization: 0.419 Carcinogencity: 0.185
Eye Corrosion: 0.705 Eye Irritation: 0.978
Respiratory Toxicity: 0.022
*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 0.697 D07ONP 0.561
ENC000054 0.697 D05OIS 0.545
ENC005854 0.697 D0R1CR 0.525
ENC000208 0.686 D05BMG 0.514
ENC000308 0.639 D0T3LF 0.514
ENC001819 0.605 D0P2GK 0.500
ENC000203 0.594 D0U0RZ 0.487
ENC000216 0.590 D00DZN 0.477
ENC000693 0.590 D0P6UB 0.475
ENC000192 0.559 D0X9RY 0.472
*Note: the compound similarity was calculated by RDKIT.