Natural Product: ENC000582

NPs Basic Information

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Name
3,7-Dimethyldecane
Molecular Formula C12H26
IUPAC Name*
3,7-dimethyldecane
SMILES
CCCC(C)CCCC(C)CC
InChI
InChI=1S/C12H26/c1-5-8-12(4)10-7-9-11(3)6-2/h11-12H,5-10H2,1-4H3
InChIKey
VDAVEASVPZDNQB-UHFFFAOYSA-N
Synonyms
3,7-DIMETHYLDECANE; Decane, 3,7-dimethyl-; 17312-54-8; 3,7-dimethyl-Decane; 3,7-Dimethyldecane #; DTXSID80864768; CHEBI:183292; LMFA11000382
CAS 17312-54-8
PubChem CID 28468
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: 170.33 ALogp: 6.1
HBD: 0 HBA: 0
Rotatable Bonds: 7 Lipinski's rule of five: Rejected
Polar Surface Area: 0.0 Aromatic Rings: 0
Heavy Atoms: 12 QED Weighted: 0.499

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.351 MDCK Permeability: 0.00001190
Pgp-inhibitor: 0.017 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.002 20% Bioavailability (F20%): 0.56
30% Bioavailability (F30%): 0.916

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.589 Plasma Protein Binding (PPB): 97.34%
Volume Distribution (VD): 2.804 Fu: 2.28%

ADMET: Metabolism

CYP1A2-inhibitor: 0.923 CYP1A2-substrate: 0.443
CYP2C19-inhibitor: 0.507 CYP2C19-substrate: 0.809
CYP2C9-inhibitor: 0.593 CYP2C9-substrate: 0.817
CYP2D6-inhibitor: 0.138 CYP2D6-substrate: 0.075
CYP3A4-inhibitor: 0.1 CYP3A4-substrate: 0.15

ADMET: Excretion

Clearance (CL): 7.733 Half-life (T1/2): 0.127

ADMET: Toxicity

hERG Blockers: 0.033 Human Hepatotoxicity (H-HT): 0.018
Drug-inuced Liver Injury (DILI): 0.074 AMES Toxicity: 0.005
Rat Oral Acute Toxicity: 0.031 Maximum Recommended Daily Dose: 0.029
Skin Sensitization: 0.817 Carcinogencity: 0.052
Eye Corrosion: 0.992 Eye Irritation: 0.976
Respiratory Toxicity: 0.381
*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.