Natural Product: ENC000408

NPs Basic Information

Download MOL File
Name
2-Methylstyrene
Molecular Formula C9H10
IUPAC Name*
1-ethenyl-2-methylbenzene
SMILES
CC1=CC=CC=C1C=C
InChI
InChI=1S/C9H10/c1-3-9-7-5-4-6-8(9)2/h3-7H,1H2,2H3
InChIKey
NVZWEEGUWXZOKI-UHFFFAOYSA-N
Synonyms
2-Methylstyrene; 611-15-4; 2-Vinyltoluene; 1-Methyl-2-vinylbenzene; o-Vinyltoluene; 1-Ethenyl-2-methylbenzene; O-METHYLSTYRENE; Styrene, o-methyl-; Benzene, 1-ethenyl-2-methyl-; 1-ethenyl-2-methyl-benzene; 9017-21-4; 556UO5CL44; 2-METHYLSTYRENE (STABILIZED WITH TBC); ortho-Methylstyrene; 25087-21-2; EINECS 210-256-7; 1-methyl-2-vinyl-benzene; BRN 1901764; UNII-556UO5CL44; o-methyl-styrene; MFCD00014936; 2-Ethenylmethylbenzene; (2-TOLYL)ETHENE; 2-Methyl-1-vinylbenzene; METHYLSTYRENE, O-; 4-05-00-01367 (Beilstein Handbook Reference); CHEMBL3427716; DTXSID2060599; HSDB 8457; NVZWEEGUWXZOKI-UHFFFAOYSA-; AMY13657; ZINC1435985; 2-Methylstyrene, >=95.0% (GC); AKOS005256969; LS-13610; CS-0110436; FT-0613082; M0259; T72704; A856582; Q2805872
CAS 611-15-4
PubChem CID 11904
ChEMBL ID CHEMBL3427716
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Styrenes
          • Direct Parent: Styrenes

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: 118.18 ALogp: 3.2
HBD: 0 HBA: 0
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 0.0 Aromatic Rings: 1
Heavy Atoms: 9 QED Weighted: 0.53

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.359 MDCK Permeability: 0.00002660
Pgp-inhibitor: 0.003 Pgp-substrate: 0.005
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.013
30% Bioavailability (F30%): 0.002

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.876 Plasma Protein Binding (PPB): 86.94%
Volume Distribution (VD): 2.229 Fu: 11.17%

ADMET: Metabolism

CYP1A2-inhibitor: 0.845 CYP1A2-substrate: 0.907
CYP2C19-inhibitor: 0.45 CYP2C19-substrate: 0.856
CYP2C9-inhibitor: 0.094 CYP2C9-substrate: 0.771
CYP2D6-inhibitor: 0.07 CYP2D6-substrate: 0.903
CYP3A4-inhibitor: 0.059 CYP3A4-substrate: 0.383

ADMET: Excretion

Clearance (CL): 9.672 Half-life (T1/2): 0.555

ADMET: Toxicity

hERG Blockers: 0.019 Human Hepatotoxicity (H-HT): 0.045
Drug-inuced Liver Injury (DILI): 0.324 AMES Toxicity: 0.096
Rat Oral Acute Toxicity: 0.037 Maximum Recommended Daily Dose: 0.189
Skin Sensitization: 0.712 Carcinogencity: 0.676
Eye Corrosion: 0.979 Eye Irritation: 0.997
Respiratory Toxicity: 0.083
*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
ENC000028 0.516 D0T3NY 0.347
ENC000179 0.516 D06LYG 0.302
ENC000407 0.471 D07HBX 0.300
ENC000204 0.455 D03GET 0.298
ENC000365 0.444 D05OIS 0.297
ENC000917 0.432 D0T3LF 0.293
ENC000166 0.429 D05BMG 0.293
ENC000064 0.406 D06DLI 0.292
ENC000167 0.390 D0X9RY 0.282
ENC002323 0.380 D0U0RZ 0.279
*Note: the compound similarity was calculated by RDKIT.