Natural Product: ENC001247

NPs Basic Information

Download MOL File
Name
7,9-Dimethylhexadecane
Molecular Formula C18H38
IUPAC Name*
7,9-dimethylhexadecane
SMILES
CCCCCCCC(C)CC(C)CCCCCC
InChI
InChI=1S/C18H38/c1-5-7-9-11-13-15-18(4)16-17(3)14-12-10-8-6-2/h17-18H,5-16H2,1-4H3
InChIKey
PKDYKLUCVOPIKK-UHFFFAOYSA-N
Synonyms
7,9-Dimethylhexadecane; 21164-95-4; HEXADECANE,7,9-DIMETHYL-; Hexadecane, 7,9-dimethyl-
CAS NA
PubChem CID 545945
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

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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

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NPs Physi-Chem Properties

Molecular Weight: 254.5 ALogp: 9.4
HBD: 0 HBA: 0
Rotatable Bonds: 13 Lipinski's rule of five: Rejected
Polar Surface Area: 0.0 Aromatic Rings: 0
Heavy Atoms: 18 QED Weighted: 0.313

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.64 MDCK Permeability: 0.00000703
Pgp-inhibitor: 0.006 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.002 20% Bioavailability (F20%): 0.513
30% Bioavailability (F30%): 0.986

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.24 Plasma Protein Binding (PPB): 98.65%
Volume Distribution (VD): 3.554 Fu: 1.86%

ADMET: Metabolism

CYP1A2-inhibitor: 0.336 CYP1A2-substrate: 0.193
CYP2C19-inhibitor: 0.349 CYP2C19-substrate: 0.263
CYP2C9-inhibitor: 0.167 CYP2C9-substrate: 0.932
CYP2D6-inhibitor: 0.107 CYP2D6-substrate: 0.034
CYP3A4-inhibitor: 0.227 CYP3A4-substrate: 0.074

ADMET: Excretion

Clearance (CL): 6.195 Half-life (T1/2): 0.049

ADMET: Toxicity

hERG Blockers: 0.149 Human Hepatotoxicity (H-HT): 0.011
Drug-inuced Liver Injury (DILI): 0.199 AMES Toxicity: 0.004
Rat Oral Acute Toxicity: 0.014 Maximum Recommended Daily Dose: 0.029
Skin Sensitization: 0.95 Carcinogencity: 0.03
Eye Corrosion: 0.993 Eye Irritation: 0.935
Respiratory Toxicity: 0.226
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

*Note: the compound similarity was calculated by RDKIT.