NPs Basic Information

Name
3-Methyltridecane
Molecular Formula C14H30
IUPAC Name*
3-methyltridecane
SMILES
CCCCCCCCCCC(C)CC
InChI
InChI=1S/C14H30/c1-4-6-7-8-9-10-11-12-13-14(3)5-2/h14H,4-13H2,1-3H3
InChIKey
NLHRRMKILFRDGV-UHFFFAOYSA-N
Synonyms
3-Methyltridecane; 6418-41-3; Tridecane, 3-methyl-; 3-methyl-tridecane; Tridecane, 3-methyI-; DTXSID70880750; LMFA11000408; AKOS006275657; DB-054623; FT-0636145
CAS 6418-41-3
PubChem CID 110848
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: 198.39 ALogp: 7.5
HBD: 0 HBA: 0
Rotatable Bonds: 10 Lipinski's rule of five: Rejected
Polar Surface Area: 0.0 Aromatic Rings: 0
Heavy Atoms: 14 QED Weighted: 0.392

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.539 MDCK Permeability: 0.00000889
Pgp-inhibitor: 0.008 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.002 20% Bioavailability (F20%): 0.657
30% Bioavailability (F30%): 0.99

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.299 Plasma Protein Binding (PPB): 97.80%
Volume Distribution (VD): 3.276 Fu: 1.77%

ADMET: Metabolism

CYP1A2-inhibitor: 0.756 CYP1A2-substrate: 0.218
CYP2C19-inhibitor: 0.496 CYP2C19-substrate: 0.26
CYP2C9-inhibitor: 0.276 CYP2C9-substrate: 0.896
CYP2D6-inhibitor: 0.171 CYP2D6-substrate: 0.053
CYP3A4-inhibitor: 0.22 CYP3A4-substrate: 0.091

ADMET: Excretion

Clearance (CL): 5.461 Half-life (T1/2): 0.093

ADMET: Toxicity

hERG Blockers: 0.104 Human Hepatotoxicity (H-HT): 0.011
Drug-inuced Liver Injury (DILI): 0.144 AMES Toxicity: 0.006
Rat Oral Acute Toxicity: 0.036 Maximum Recommended Daily Dose: 0.028
Skin Sensitization: 0.93 Carcinogencity: 0.043
Eye Corrosion: 0.994 Eye Irritation: 0.959
Respiratory Toxicity: 0.462
*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
ENC000803 0.813 D05ATI 0.458
ENC001596 0.773 D0Z5SM 0.409
ENC000797 0.769 D05QNO 0.403
ENC000809 0.765 D0Y8DP 0.379
ENC000517 0.750 D07ILQ 0.375
ENC000490 0.744 D0P1RL 0.358
ENC000968 0.706 D0G2KD 0.347
ENC001237 0.705 D0O1PH 0.346
ENC001155 0.705 D0XN8C 0.342
ENC000554 0.692 D00AOJ 0.342
*Note: the compound similarity was calculated by RDKIT.