Natural Product: ENC000614

NPs Basic Information

Download MOL File
Name
4-Chloro-o-xylene
Molecular Formula C8H9Cl
IUPAC Name*
4-chloro-1,2-dimethylbenzene
SMILES
CC1=C(C=C(C=C1)Cl)C
InChI
InChI=1S/C8H9Cl/c1-6-3-4-8(9)5-7(6)2/h3-5H,1-2H3
InChIKey
HNQLMBJUMVLFCF-UHFFFAOYSA-N
Synonyms
4-Chloro-o-xylene; 615-60-1; 4-Chloro-1,2-dimethylbenzene; 3,4-Dimethylchlorobenzene; Benzene, 4-chloro-1,2-dimethyl-; 4-CHLORO-1,2-XYLENE; o-Xylene, 4-chloro-; 4-Chloro-ortho-xylene; QO24WAW04Q; 1-Chloro-3,4-dimethylbenzene; EINECS 210-438-6; UNII-QO24WAW04Q; MFCD00000596; 4-chloro ortho-xylene; 3,4-dimethyl-chlorobenzene; EC 210-438-6; SCHEMBL91997; HNQLMBJUMVLFCF-UHFFFAOYSA-; DTXSID50210470; ZINC1845972; AKOS015848977; AS-59460; CS-0204818; FT-0618237; EN300-106038; N11900; A833302; 4-Chloro-1,2-dimethylbenzene, technical grade, 90%; Q27287384
CAS 615-60-1
PubChem CID 32886
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Xylenes
          • Direct Parent: o-Xylenes

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: 140.61 ALogp: 3.8
HBD: 0 HBA: 0
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 0.0 Aromatic Rings: 1
Heavy Atoms: 9 QED Weighted: 0.515

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.366 MDCK Permeability: 0.00001500
Pgp-inhibitor: 0.003 Pgp-substrate: 0.003
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.014
30% Bioavailability (F30%): 0.451

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.967 Plasma Protein Binding (PPB): 95.11%
Volume Distribution (VD): 2.292 Fu: 4.57%

ADMET: Metabolism

CYP1A2-inhibitor: 0.968 CYP1A2-substrate: 0.945
CYP2C19-inhibitor: 0.892 CYP2C19-substrate: 0.8
CYP2C9-inhibitor: 0.334 CYP2C9-substrate: 0.769
CYP2D6-inhibitor: 0.607 CYP2D6-substrate: 0.91
CYP3A4-inhibitor: 0.101 CYP3A4-substrate: 0.505

ADMET: Excretion

Clearance (CL): 9.284 Half-life (T1/2): 0.3

ADMET: Toxicity

hERG Blockers: 0.043 Human Hepatotoxicity (H-HT): 0.083
Drug-inuced Liver Injury (DILI): 0.263 AMES Toxicity: 0.079
Rat Oral Acute Toxicity: 0.036 Maximum Recommended Daily Dose: 0.124
Skin Sensitization: 0.195 Carcinogencity: 0.516
Eye Corrosion: 0.969 Eye Irritation: 0.994
Respiratory Toxicity: 0.028
*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
ENC000180 0.600 D07WEP 0.348
ENC000179 0.438 D08ZEB 0.341
ENC000498 0.417 D01JMC 0.326
ENC000552 0.417 D0X0RI 0.311
ENC000364 0.412 D01PJR 0.298
ENC000342 0.389 D06CDO 0.295
ENC000084 0.389 D06GIP 0.293
ENC001334 0.378 D0X4ZR 0.269
ENC000649 0.378 D09QDP 0.268
ENC000347 0.359 D05VIX 0.263
*Note: the compound similarity was calculated by RDKIT.