Natural Product: ENC000222

NPs Basic Information

Download MOL File
Name
1,4-Diethylbenzene
Molecular Formula C10H14
IUPAC Name*
1,4-diethylbenzene
SMILES
CCC1=CC=C(C=C1)CC
InChI
InChI=1S/C10H14/c1-3-9-5-7-10(4-2)8-6-9/h5-8H,3-4H2,1-2H3
InChIKey
DSNHSQKRULAAEI-UHFFFAOYSA-N
Synonyms
1,4-DIETHYLBENZENE; 105-05-5; p-Diethylbenzene; Benzene, 1,4-diethyl-; p-Ethylethylbenzene; Benzene, p-diethyl-; para-Diethylbenzene; 1,4-diethyl-benzene; 0PSM16X42D; CHEBI:34062; HSDB 4083; EINECS 203-265-2; UNII-0PSM16X42D; DSSTox_CID_6711; DIETHYLBENZENE, P-; EC 203-265-2; DSSTox_RID_78192; DSSTox_GSID_26711; 1,4-Diethylbenzene, 96%; BIDD:ER0274; DIETHYLBENZENE, 1,4-; CHEMBL3187283; DTXSID4026711; 1,4-DIETHYLBENZENE [HSDB]; ZINC2013555; p-Diethylbenzene 1,4-Diethylbenzene; Tox21_200146; MFCD00009264; AKOS009031101; 1,4-Diethylbenzene, analytical standard; NCGC00248539-01; NCGC00257700-01; AS-13583; CAS-105-05-5; D0479; FT-0606869; EN300-21456; 1,4-Diethylbenzene 100 microg/mL in Methanol; D88164; Q-200084; Q27115785
CAS 105-05-5
PubChem CID 7734
ChEMBL ID CHEMBL3187283
*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: 134.22 ALogp: 3.5
HBD: 0 HBA: 0
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 0.0 Aromatic Rings: 1
Heavy Atoms: 10 QED Weighted: 0.579

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.243 MDCK Permeability: 0.00001950
Pgp-inhibitor: 0.047 Pgp-substrate: 0.007
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.259
30% Bioavailability (F30%): 0.922

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.813 Plasma Protein Binding (PPB): 94.75%
Volume Distribution (VD): 1.457 Fu: 2.61%

ADMET: Metabolism

CYP1A2-inhibitor: 0.98 CYP1A2-substrate: 0.921
CYP2C19-inhibitor: 0.895 CYP2C19-substrate: 0.549
CYP2C9-inhibitor: 0.728 CYP2C9-substrate: 0.289
CYP2D6-inhibitor: 0.885 CYP2D6-substrate: 0.314
CYP3A4-inhibitor: 0.118 CYP3A4-substrate: 0.567

ADMET: Excretion

Clearance (CL): 10.317 Half-life (T1/2): 0.379

ADMET: Toxicity

hERG Blockers: 0.119 Human Hepatotoxicity (H-HT): 0.053
Drug-inuced Liver Injury (DILI): 0.128 AMES Toxicity: 0.032
Rat Oral Acute Toxicity: 0.028 Maximum Recommended Daily Dose: 0.058
Skin Sensitization: 0.452 Carcinogencity: 0.217
Eye Corrosion: 0.961 Eye Irritation: 0.992
Respiratory Toxicity: 0.131
*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
ENC002242 0.422 D06CDO 0.356
ENC000305 0.400 D0W1RY 0.341
ENC000413 0.395 D0YQ5L 0.314
ENC000203 0.378 D0R1QE 0.308
ENC000350 0.366 D0K1QD 0.304
ENC000223 0.366 D02HXS 0.304
ENC000740 0.366 D0B3QM 0.300
ENC000612 0.349 D02AQY 0.294
ENC000908 0.345 D08GYO 0.286
ENC000310 0.341 D01CRB 0.286
*Note: the compound similarity was calculated by RDKIT.