NPs Basic Information

Name
2,4-Dimethyldecane
Molecular Formula C12H26
IUPAC Name*
2,4-dimethyldecane
SMILES
CCCCCCC(C)CC(C)C
InChI
InChI=1S/C12H26/c1-5-6-7-8-9-12(4)10-11(2)3/h11-12H,5-10H2,1-4H3
InChIKey
OJAFXEXESSNPMH-UHFFFAOYSA-N
Synonyms
2,4-Dimethyldecane; Decane, 2,4-dimethyl-; 2801-84-5; 2,4-dimethyl-decane; starbld0046472; DTXSID30950701
CAS 2801-84-5
PubChem CID 520357
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Hydrocarbons
      • Class: Saturated hydrocarbons
        • Subclass: Alkanes
          • Direct Parent: Branched alkanes

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: 170.33 ALogp: 6.1
HBD: 0 HBA: 0
Rotatable Bonds: 7 Lipinski's rule of five: Rejected
Polar Surface Area: 0.0 Aromatic Rings: 0
Heavy Atoms: 12 QED Weighted: 0.467

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.338 MDCK Permeability: 0.00001160
Pgp-inhibitor: 0.003 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.002 20% Bioavailability (F20%): 0.539
30% Bioavailability (F30%): 0.944

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.575 Plasma Protein Binding (PPB): 97.46%
Volume Distribution (VD): 2.836 Fu: 2.50%

ADMET: Metabolism

CYP1A2-inhibitor: 0.852 CYP1A2-substrate: 0.345
CYP2C19-inhibitor: 0.582 CYP2C19-substrate: 0.783
CYP2C9-inhibitor: 0.543 CYP2C9-substrate: 0.926
CYP2D6-inhibitor: 0.033 CYP2D6-substrate: 0.05
CYP3A4-inhibitor: 0.127 CYP3A4-substrate: 0.138

ADMET: Excretion

Clearance (CL): 8.17 Half-life (T1/2): 0.148

ADMET: Toxicity

hERG Blockers: 0.033 Human Hepatotoxicity (H-HT): 0.015
Drug-inuced Liver Injury (DILI): 0.159 AMES Toxicity: 0.004
Rat Oral Acute Toxicity: 0.034 Maximum Recommended Daily Dose: 0.023
Skin Sensitization: 0.763 Carcinogencity: 0.046
Eye Corrosion: 0.99 Eye Irritation: 0.978
Respiratory Toxicity: 0.291
*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
ENC000583 0.914 D0T9TJ 0.262
ENC001156 0.842 D0N3NO 0.262
ENC001131 0.718 D0ZI4H 0.261
ENC001241 0.667 D01QLH 0.256
ENC001207 0.650 D0AY9Q 0.254
ENC001158 0.650 D00WUF 0.250
ENC000459 0.639 D05ATI 0.234
ENC000554 0.639 D02MLW 0.224
ENC000505 0.618 D0G2KD 0.221
ENC005689 0.618 D0D9NY 0.218
*Note: the compound similarity was calculated by RDKIT.