Natural Product: ENC001131

NPs Basic Information

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Name
3,5-Dimethylundecane
Molecular Formula C13H28
IUPAC Name*
3,5-dimethylundecane
SMILES
CCCCCCC(C)CC(C)CC
InChI
InChI=1S/C13H28/c1-5-7-8-9-10-13(4)11-12(3)6-2/h12-13H,5-11H2,1-4H3
InChIKey
YSUJWFQMTUVXNQ-UHFFFAOYSA-N
Synonyms
3,5-Dimethylundecane; Undecane, 3,5-dimethyl-; 17312-81-1; UNDECANE,3,5-DIMETHYL-; 3,5-Dimethylundecan; 3,5-Dimethylundecane #; DTXSID90334003; LMFA11000690
CAS 17312-81-1
PubChem CID 519404
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: 184.36 ALogp: 6.7
HBD: 0 HBA: 0
Rotatable Bonds: 8 Lipinski's rule of five: Rejected
Polar Surface Area: 0.0 Aromatic Rings: 0
Heavy Atoms: 13 QED Weighted: 0.445

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.426 MDCK Permeability: 0.00000969
Pgp-inhibitor: 0.015 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.002 20% Bioavailability (F20%): 0.528
30% Bioavailability (F30%): 0.943

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.54 Plasma Protein Binding (PPB): 97.52%
Volume Distribution (VD): 2.951 Fu: 2.21%

ADMET: Metabolism

CYP1A2-inhibitor: 0.897 CYP1A2-substrate: 0.418
CYP2C19-inhibitor: 0.536 CYP2C19-substrate: 0.732
CYP2C9-inhibitor: 0.486 CYP2C9-substrate: 0.854
CYP2D6-inhibitor: 0.082 CYP2D6-substrate: 0.05
CYP3A4-inhibitor: 0.217 CYP3A4-substrate: 0.137

ADMET: Excretion

Clearance (CL): 8.238 Half-life (T1/2): 0.128

ADMET: Toxicity

hERG Blockers: 0.046 Human Hepatotoxicity (H-HT): 0.014
Drug-inuced Liver Injury (DILI): 0.092 AMES Toxicity: 0.004
Rat Oral Acute Toxicity: 0.024 Maximum Recommended Daily Dose: 0.026
Skin Sensitization: 0.873 Carcinogencity: 0.044
Eye Corrosion: 0.992 Eye Irritation: 0.971
Respiratory Toxicity: 0.297
*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.