Natural Product: ENC000462

NPs Basic Information

Download MOL File
Name
2,3,4-Trimethylhexane
Molecular Formula C9H20
IUPAC Name*
2,3,4-trimethylhexane
SMILES
CCC(C)C(C)C(C)C
InChI
InChI=1S/C9H20/c1-6-8(4)9(5)7(2)3/h7-9H,6H2,1-5H3
InChIKey
RUTNOQHQISEBGT-UHFFFAOYSA-N
Synonyms
2,3,4-TRIMETHYLHEXANE; 921-47-1; Hexane, 2,3,4-trimethyl-; 2,3,4-trimethyl-hexane; EINECS 213-066-2; DTXSID50870795; AKOS006242755; FT-0763841; Q5651190
CAS 921-47-1
PubChem CID 13533
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: 128.25 ALogp: 4.2
HBD: 0 HBA: 0
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 0.0 Aromatic Rings: 0
Heavy Atoms: 9 QED Weighted: 0.537

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.25 MDCK Permeability: 0.00001370
Pgp-inhibitor: 0 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.863
30% Bioavailability (F30%): 0.891

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.844 Plasma Protein Binding (PPB): 94.17%
Volume Distribution (VD): 1.977 Fu: 4.98%

ADMET: Metabolism

CYP1A2-inhibitor: 0.765 CYP1A2-substrate: 0.74
CYP2C19-inhibitor: 0.102 CYP2C19-substrate: 0.947
CYP2C9-inhibitor: 0.494 CYP2C9-substrate: 0.187
CYP2D6-inhibitor: 0.01 CYP2D6-substrate: 0.137
CYP3A4-inhibitor: 0.187 CYP3A4-substrate: 0.536

ADMET: Excretion

Clearance (CL): 12.808 Half-life (T1/2): 0.262

ADMET: Toxicity

hERG Blockers: 0.011 Human Hepatotoxicity (H-HT): 0.026
Drug-inuced Liver Injury (DILI): 0.109 AMES Toxicity: 0.008
Rat Oral Acute Toxicity: 0.05 Maximum Recommended Daily Dose: 0.03
Skin Sensitization: 0.044 Carcinogencity: 0.056
Eye Corrosion: 0.96 Eye Irritation: 0.993
Respiratory Toxicity: 0.06
*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.