Natural Product: ENC000459

NPs Basic Information

Download MOL File
Name
2-Methylnonane
Molecular Formula C10H22
IUPAC Name*
2-methylnonane
SMILES
CCCCCCCC(C)C
InChI
InChI=1S/C10H22/c1-4-5-6-7-8-9-10(2)3/h10H,4-9H2,1-3H3
InChIKey
SGVYKUFIHHTIFL-UHFFFAOYSA-N
Synonyms
2-METHYLNONANE; 871-83-0; Nonane, 2-methyl-; 2 - methylnonane; Octane, dimethyl-; 68551-16-6; 382AKH052V; NSC-24849; ISODECANE; C9-11 Isoparaffin; 63335-88-6; EINECS 271-365-3; iso-decane; UNII-382AKH052V; 34464-38-5; 2-methyl nonane; 2-methyl-nonane; EINECS 212-814-5; EINECS 252-052-0; NSC 24849; C10-13 Isoparaffin; UNII-UQ7SPY0IRF; UQ7SPY0IRF; METHYLNONANE, 2-; DTXSID80873239; NSC24849; ZINC1615328; EINECS 271-366-9; BBL103998; LMFA11000615; MFCD00027321; STL557809; 2-Methylnonane, >=99.0% (GC); AKOS015841666; LS-13906; DB-056979; FT-0633043; M0281; D91304; Q2813818
CAS 871-83-0
PubChem CID 13379
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: 142.28 ALogp: 5.3
HBD: 0 HBA: 0
Rotatable Bonds: 6 Lipinski's rule of five: Accepted
Polar Surface Area: 0.0 Aromatic Rings: 0
Heavy Atoms: 10 QED Weighted: 0.474

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.277 MDCK Permeability: 0.00001350
Pgp-inhibitor: 0.001 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.002 20% Bioavailability (F20%): 0.656
30% Bioavailability (F30%): 0.971

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.776 Plasma Protein Binding (PPB): 97.01%
Volume Distribution (VD): 2.594 Fu: 2.84%

ADMET: Metabolism

CYP1A2-inhibitor: 0.909 CYP1A2-substrate: 0.462
CYP2C19-inhibitor: 0.583 CYP2C19-substrate: 0.734
CYP2C9-inhibitor: 0.494 CYP2C9-substrate: 0.937
CYP2D6-inhibitor: 0.024 CYP2D6-substrate: 0.067
CYP3A4-inhibitor: 0.082 CYP3A4-substrate: 0.136

ADMET: Excretion

Clearance (CL): 6.633 Half-life (T1/2): 0.207

ADMET: Toxicity

hERG Blockers: 0.046 Human Hepatotoxicity (H-HT): 0.015
Drug-inuced Liver Injury (DILI): 0.149 AMES Toxicity: 0.007
Rat Oral Acute Toxicity: 0.053 Maximum Recommended Daily Dose: 0.028
Skin Sensitization: 0.693 Carcinogencity: 0.06
Eye Corrosion: 0.992 Eye Irritation: 0.982
Respiratory Toxicity: 0.4
*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
ENC000558 0.818 D05ATI 0.298
ENC000490 0.750 D01QLH 0.289
ENC000420 0.688 D0AY9Q 0.278
ENC000797 0.676 D0G2KD 0.271
ENC000583 0.676 D02MLW 0.269
ENC001144 0.639 D0Z5SM 0.266
ENC001120 0.639 D0I4DQ 0.263
ENC000554 0.636 D05QNO 0.250
ENC001156 0.625 D0D9NY 0.250
ENC001148 0.622 D0H2YX 0.250
*Note: the compound similarity was calculated by RDKIT.